N-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide

C26H30N6O4S2 — CID 58010192

IUPACN-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(N(C)S(=O)(=O)C6CC6)(CC4)CC5)n23)cc1
InChIInChI=1S/C26H30N6O4S2/c1-18-3-5-20(6-4-18)38(35,36)31-16-9-21-23(31)27-17-22-28-29-24(32(21)22)25-10-13-26(14-11-25,15-12-25)30(2)37(33,34)19-7-8-19/h3-6,9,16-17,19H,7-8,10-15H2,1-2H3
InChIKeyPBRNNZZHNXROKR-UHFFFAOYSA-N
MW554.70 g/mol
LogP3.39
Rot. Bonds6

About N-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide

N-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide (PubChem CID 58010192) has the molecular formula C26H30N6O4S2 and a molecular weight of 554.70 g/mol. Its IUPAC name is N-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
PubChem CID58010192
Molecular FormulaC26H30N6O4S2
Molecular Weight554.70 g/mol
Exact Mass554.18
IUPAC NameN-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(N(C)S(=O)(=O)C6CC6)(CC4)CC5)n23)cc1
InChIInChI=1S/C26H30N6O4S2/c1-18-3-5-20(6-4-18)38(35,36)31-16-9-21-23(31)27-17-22-28-29-24(32(21)22)25-10-13-26(14-11-25,15-12-25)30(2)37(33,34)19-7-8-19/h3-6,9,16-17,19H,7-8,10-15H2,1-2H3
InChIKeyPBRNNZZHNXROKR-UHFFFAOYSA-N
XLogP3.39
TPSA119.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide with MolForge

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Related Compounds

N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
CID 58009845
N-[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]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide
CID 67999267
6-[[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]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile
CID 118481347
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]ethanesulfonamide
CID 118481357
1-[(1S)-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]pyrrole-3-carbaldehyde
CID 58557922
N-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
CID 67216960
N-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide
CID 67998837
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]-1-phenylmethanesulfonamide
CID 118481405
tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 158494834
5-(dimethylamino)-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]naphthalene-1-sulfonamide
CID 118481456
5-[[(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]amino]pyrazine-2-carbonitrile
CID 67998235
3,5-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 118481413

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?
The IUPAC name of N-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide (CID 58010192) is N-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide.
What is the SMILES notation for N-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?
The canonical SMILES for N-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(N(C)S(=O)(=O)C6CC6)(CC4)CC5)n23)cc1.
What is the InChIKey of N-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?
The InChIKey is PBRNNZZHNXROKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S2/c1-18-3-5-20(6-4-18)38(35,36)31-16-9-21-23(31)27-17-22-28-29-24(32(21)22)25-10-13-26(14-11-25,15-12-25)30(2)37(33,34)19-7-8-19/h3-6,9,16-17,19H,7-8,10-15H2,1-2H3.
What are the key properties of N-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?
N-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide has a molecular weight of 554.70 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[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]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide is sourced from PubChem (CID 58010192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).