N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine

C43H47N11O5S2 — CID 158267362

IUPACN-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine
SMILESCC(=O)N[C@@H]1C[C@H](c2nnc3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)C1(C)C.Cc1ccc(S(=O)(=O)n2ccc3c2ccc2nnc([C@H]4C[C@@H](N)C4(C)C)n23)cc1
InChIInChI=1S/C22H24N6O3S.C21H23N5O2S/c1-13-5-7-15(8-6-13)32(30,31)27-10-9-17-21(27)23-12-19-25-26-20(28(17)19)16-11-18(22(16,3)4)24-14(2)29;1-13-4-6-14(7-5-13)29(27,28)25-11-10-17-16(25)8-9-19-23-24-20(26(17)19)15-12-18(22)21(15,2)3/h5-10,12,16,18H,11H2,1-4H3,(H,24,29);4-11,15,18H,12,22H2,1-3H3/t16-,18-;15-,18-/m11/s1
InChIKeyGIPPTWAQTGTCEJ-NRZMEHSGSA-N
MW862.06 g/mol
LogP5.71
Rot. Bonds7

About N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine

N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine (PubChem CID 158267362) has the molecular formula C43H47N11O5S2 and a molecular weight of 862.06 g/mol. Its IUPAC name is N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine.

Molecular Properties

Compound NameN-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine
PubChem CID158267362
Molecular FormulaC43H47N11O5S2
Molecular Weight862.06 g/mol
Exact Mass861.32
IUPAC NameN-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine
SMILESCC(=O)N[C@@H]1C[C@H](c2nnc3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)C1(C)C.Cc1ccc(S(=O)(=O)n2ccc3c2ccc2nnc([C@H]4C[C@@H](N)C4(C)C)n23)cc1
InChIInChI=1S/C22H24N6O3S.C21H23N5O2S/c1-13-5-7-15(8-6-13)32(30,31)27-10-9-17-21(27)23-12-19-25-26-20(28(17)19)16-11-18(22(16,3)4)24-14(2)29;1-13-4-6-14(7-5-13)29(27,28)25-11-10-17-16(25)8-9-19-23-24-20(26(17)19)15-12-18(22)21(15,2)3/h5-10,12,16,18H,11H2,1-4H3,(H,24,29);4-11,15,18H,12,22H2,1-3H3/t16-,18-;15-,18-/m11/s1
InChIKeyGIPPTWAQTGTCEJ-NRZMEHSGSA-N
XLogP5.71
TPSA206.53 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.06
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine with MolForge

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Related Compounds

N-{3-[7-(1-{1-[(1-methyl-1H-pyrazol-3-yl)sulfonyl]piperidin-4-yl}-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl}-N'-(2,2,2-trifluoroethyl)urea
CID 57387663
3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 58557289
(3,3-difluoroazetidin-1-yl)((cis)-3-ethyl-4-(6-tosyl-6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazin-1-yl)pyrrolidin-1-yl)methanone
CID 58557614
(3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 67216453
(cis)-3-ethyl-4-(6-tosyl-6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 67216455
(3,3-difluoroazetidin-1-yl)-[(3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]methanone
CID 67216665
4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline
CID 67997985
N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4-difluoropiperidine-1-sulfonamide
CID 67998553
N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-3,3-difluoropyrrolidine-1-sulfonamide
CID 67998596
(2S)-N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide
CID 67998987
4-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline
CID 67999531
3,4-difluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
CID 118481227

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine?
The IUPAC name of N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine (CID 158267362) is N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine.
What is the SMILES notation for N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine?
The canonical SMILES for N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine is CC(=O)N[C@@H]1C[C@H](c2nnc3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)C1(C)C.Cc1ccc(S(=O)(=O)n2ccc3c2ccc2nnc([C@H]4C[C@@H](N)C4(C)C)n23)cc1.
What is the InChIKey of N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine?
The InChIKey is GIPPTWAQTGTCEJ-NRZMEHSGSA-N. The full InChI is InChI=1S/C22H24N6O3S.C21H23N5O2S/c1-13-5-7-15(8-6-13)32(30,31)27-10-9-17-21(27)23-12-19-25-26-20(28(17)19)16-11-18(22(16,3)4)24-14(2)29;1-13-4-6-14(7-5-13)29(27,28)25-11-10-17-16(25)8-9-19-23-24-20(26(17)19)15-12-18(22)21(15,2)3/h5-10,12,16,18H,11H2,1-4H3,(H,24,29);4-11,15,18H,12,22H2,1-3H3/t16-,18-;15-,18-/m11/s1.
What are the key properties of N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine?
N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine has a molecular weight of 862.06 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine is sourced from PubChem (CID 158267362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).