N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide

C32H38F3NO5S2 — CID 3688066

About N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide

N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide (PubChem CID 3688066) has the molecular formula C32H38F3NO5S2 and a molecular weight of 637.79 g/mol. Its IUPAC name is N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide
• PubChem CID: 3688066
• Molecular Formula: C32H38F3NO5S2
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.21
• IUPAC Name: N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide
• SMILES: CC12CCC(O)CC1=CC=C1C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C32H38F3NO5S2/c1-29-14-11-23(37)18-22(29)7-10-25-26(29)12-15-30(2)27(25)13-16-31(30,38)20-36(43(39,40)28-4-3-17-42-28)19-21-5-8-24(9-6-21)41-32(33,34)35/h3-10,17,23,26-27,37-38H,11-16,18-20H2,1-2H3
• InChIKey: RTPPHSSJVWPINW-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide?

The IUPAC name of N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide (CID 3688066) is N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide is CC12CCC(O)CC1=CC=C1C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1cccs1.

What is the InChIKey of N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide?

The InChIKey is RTPPHSSJVWPINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3NO5S2/c1-29-14-11-23(37)18-22(29)7-10-25-26(29)12-15-30(2)27(25)13-16-31(30,38)20-36(43(39,40)28-4-3-17-42-28)19-21-5-8-24(9-6-21)41-32(33,34)35/h3-10,17,23,26-27,37-38H,11-16,18-20H2,1-2H3.

What are the key properties of N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide?

N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide has a molecular weight of 637.79 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3688066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).