N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide

C27H31N5O4S2 — CID 67999149

IUPACN-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nc(C4CC4)n([C@H]4C[C@@H](NS(=O)(=O)C5CC5)C[C@H]4C)c23)cc1
InChIInChI=1S/C27H31N5O4S2/c1-16-3-7-21(8-4-16)38(35,36)31-12-11-22-25-23(15-28-27(22)31)29-26(18-5-6-18)32(25)24-14-19(13-17(24)2)30-37(33,34)20-9-10-20/h3-4,7-8,11-12,15,17-20,24,30H,5-6,9-10,13-14H2,1-2H3/t17-,19+,24+/m1/s1
InChIKeyZJWBSXBNJIMDGO-VUMVONDWSA-N
MW553.71 g/mol
LogP4.23
Rot. Bonds7

About N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide

N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide (PubChem CID 67999149) has the molecular formula C27H31N5O4S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide
PubChem CID67999149
Molecular FormulaC27H31N5O4S2
Molecular Weight553.71 g/mol
Exact Mass553.18
IUPAC NameN-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nc(C4CC4)n([C@H]4C[C@@H](NS(=O)(=O)C5CC5)C[C@H]4C)c23)cc1
InChIInChI=1S/C27H31N5O4S2/c1-16-3-7-21(8-4-16)38(35,36)31-12-11-22-25-23(15-28-27(22)31)29-26(18-5-6-18)32(25)24-14-19(13-17(24)2)30-37(33,34)20-9-10-20/h3-4,7-8,11-12,15,17-20,24,30H,5-6,9-10,13-14H2,1-2H3/t17-,19+,24+/m1/s1
InChIKeyZJWBSXBNJIMDGO-VUMVONDWSA-N
XLogP4.23
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide with MolForge

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Related Compounds

N-[(1S,3R,4S)-3-ethyl-4-[4-methyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]cyclopropanesulfonamide
CID 67998146
N-[(1S,3S,4R)-3-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylcyclopentyl]cyclopropanesulfonamide
CID 58557791
N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide
CID 76828962
N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide
CID 67998126
N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide
CID 69012439
3-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58557230
3-methyl-10-(4-methylphenyl)sulfonyl-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 141466911
10-(benzenesulfonyl)-N-methyl-3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-amine
CID 67324426
tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate
CID 67346946
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
(1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67345054
2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 146193303

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide?
The IUPAC name of N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide (CID 67999149) is N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide?
The canonical SMILES for N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nc(C4CC4)n([C@H]4C[C@@H](NS(=O)(=O)C5CC5)C[C@H]4C)c23)cc1.
What is the InChIKey of N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide?
The InChIKey is ZJWBSXBNJIMDGO-VUMVONDWSA-N. The full InChI is InChI=1S/C27H31N5O4S2/c1-16-3-7-21(8-4-16)38(35,36)31-12-11-22-25-23(15-28-27(22)31)29-26(18-5-6-18)32(25)24-14-19(13-17(24)2)30-37(33,34)20-9-10-20/h3-4,7-8,11-12,15,17-20,24,30H,5-6,9-10,13-14H2,1-2H3/t17-,19+,24+/m1/s1.
What are the key properties of N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide?
N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide has a molecular weight of 553.71 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide is sourced from PubChem (CID 67999149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).