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-phenylpropane-1-sulfonamide

C30H34N6O4S2 — CID 67998761

About 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-phenylpropane-1-sulfonamide

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-phenylpropane-1-sulfonamide (PubChem CID 67998761) has the molecular formula C30H34N6O4S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is 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-phenylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: 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-phenylpropane-1-sulfonamide
• PubChem CID: 67998761
• Molecular Formula: C30H34N6O4S2
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.21
• IUPAC Name: 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-phenylpropane-1-sulfonamide
• SMILES: CC[C@@H]1C[C@H](NS(=O)(=O)CCCc2ccccc2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
• InChI: InChI=1S/C30H34N6O4S2/c1-3-23-18-24(34-41(37,38)17-7-10-22-8-5-4-6-9-22)19-26(23)29-33-32-28-20-31-30-27(36(28)29)15-16-35(30)42(39,40)25-13-11-21(2)12-14-25/h4-6,8-9,11-16,20,23-24,26,34H,3,7,10,17-19H2,1-2H3/t23-,24+,26+/m1/s1
• InChIKey: XIVCYXDJQLBTFM-USZFVNFHSA-N
• XLogP: 4.45
• TPSA: 128.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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-phenylpropane-1-sulfonamide?

The IUPAC name of 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-phenylpropane-1-sulfonamide (CID 67998761) is 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-phenylpropane-1-sulfonamide.

What is the SMILES notation for 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-phenylpropane-1-sulfonamide?

The canonical SMILES for 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-phenylpropane-1-sulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)CCCc2ccccc2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.

What is the InChIKey of 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-phenylpropane-1-sulfonamide?

The InChIKey is XIVCYXDJQLBTFM-USZFVNFHSA-N. The full InChI is InChI=1S/C30H34N6O4S2/c1-3-23-18-24(34-41(37,38)17-7-10-22-8-5-4-6-9-22)19-26(23)29-33-32-28-20-31-30-27(36(28)29)15-16-35(30)42(39,40)25-13-11-21(2)12-14-25/h4-6,8-9,11-16,20,23-24,26,34H,3,7,10,17-19H2,1-2H3/t23-,24+,26+/m1/s1.

What are the key properties of 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-phenylpropane-1-sulfonamide?

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-phenylpropane-1-sulfonamide has a molecular weight of 606.77 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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-phenylpropane-1-sulfonamide is sourced from PubChem (CID 67998761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).