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

C26H31N5O4S2 — CID 67998146

About 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

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 (PubChem CID 67998146) has the molecular formula C26H31N5O4S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67998146
• Molecular Formula: C26H31N5O4S2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.18
• IUPAC Name: 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
• SMILES: CC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)C[C@@H]1n1c(C)nc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c21
• InChI: InChI=1S/C26H31N5O4S2/c1-4-18-13-19(29-36(32,33)20-9-10-20)14-24(18)31-17(3)28-23-15-27-26-22(25(23)31)11-12-30(26)37(34,35)21-7-5-16(2)6-8-21/h5-8,11-12,15,18-20,24,29H,4,9-10,13-14H2,1-3H3/t18-,19+,24+/m1/s1
• InChIKey: JSKUHMHBKOCSMD-IMWIBFENSA-N
• XLogP: 4.05
• TPSA: 115.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)C[C@@H]1n1c(C)nc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c21.

What is the InChIKey of 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?

The InChIKey is JSKUHMHBKOCSMD-IMWIBFENSA-N. The full InChI is InChI=1S/C26H31N5O4S2/c1-4-18-13-19(29-36(32,33)20-9-10-20)14-24(18)31-17(3)28-23-15-27-26-22(25(23)31)11-12-30(26)37(34,35)21-7-5-16(2)6-8-21/h5-8,11-12,15,18-20,24,29H,4,9-10,13-14H2,1-3H3/t18-,19+,24+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 541.70 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67998146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).