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

C26H26N6O4S2 — CID 118481405

IUPACN-[(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
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](NS(=O)(=O)Cc5ccccc5)C4)n23)cc1
InChIInChI=1S/C26H26N6O4S2/c1-18-7-11-22(12-8-18)38(35,36)31-14-13-23-26(31)27-16-24-28-29-25(32(23)24)20-9-10-21(15-20)30-37(33,34)17-19-5-3-2-4-6-19/h2-8,11-14,16,20-21,30H,9-10,15,17H2,1H3/t20-,21+/m1/s1
InChIKeyVQCARCFCAUSDDJ-RTWAWAEBSA-N
MW550.67 g/mol
LogP3.38
Rot. Bonds7

About 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

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 (PubChem CID 118481405) has the molecular formula C26H26N6O4S2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID118481405
Molecular FormulaC26H26N6O4S2
Molecular Weight550.67 g/mol
Exact Mass550.15
IUPAC NameN-[(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
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](NS(=O)(=O)Cc5ccccc5)C4)n23)cc1
InChIInChI=1S/C26H26N6O4S2/c1-18-7-11-22(12-8-18)38(35,36)31-14-13-23-26(31)27-16-24-28-29-25(32(23)24)20-9-10-21(15-20)30-37(33,34)17-19-5-3-2-4-6-19/h2-8,11-14,16,20-21,30H,9-10,15,17H2,1H3/t20-,21+/m1/s1
InChIKeyVQCARCFCAUSDDJ-RTWAWAEBSA-N
XLogP3.38
TPSA128.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.67
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N-(5-(3-(2H-Tetrazol-5-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936958
N-cyclopropyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide
CID 90670269
N,N-dimethyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-3-yl]benzenesulfonamide
CID 118720611
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 10432939
1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[(1-pyrimidin-5-ylindazol-4-yl)amino]propan-2-yl]pyrazole-4-sulfonamide
CID 16665453
4-[6-(3-Fluoro-benzylamino)-imidazo[1,2-b]pyridazin-3-yl]-benzenesulfonamide
CID 24937716
N-[4-[(1R,5S)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butyl]benzenesulfonamide
CID 50943793
4-cyano-N-[(1R)-1-(1-ethylimidazo[4,5-c]pyridin-2-yl)ethyl]benzenesulfonamide
CID 59177290
2-fluoro-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537835
4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118665005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](NS(=O)(=O)Cc5ccccc5)C4)n23)cc1.
What is the InChIKey of 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?
The InChIKey is VQCARCFCAUSDDJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H26N6O4S2/c1-18-7-11-22(12-8-18)38(35,36)31-14-13-23-26(31)27-16-24-28-29-25(32(23)24)20-9-10-21(15-20)30-37(33,34)17-19-5-3-2-4-6-19/h2-8,11-14,16,20-21,30H,9-10,15,17H2,1H3/t20-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 550.67 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118481405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).