(1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

C31H31F4N3O7S2 — CID 163396070

About (1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163396070) has the molecular formula C31H31F4N3O7S2 and a molecular weight of 697.73 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 163396070
• Molecular Formula: C31H31F4N3O7S2
• Molecular Weight: 697.73 g/mol
• Exact Mass: 697.15
• IUPAC Name: (1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: COc1cc(F)c(-c2ccc(CCS(N)(=O)=O)cc2)cc1C(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
• InChI: InChI=1S/C31H31F4N3O7S2/c1-45-26-16-25(32)23(18-7-5-17(6-8-18)11-12-46(36,41)42)15-24(26)29(39)38-28-20-10-9-19(13-20)27(28)30(40)37-21-3-2-4-22(14-21)47(43,44)31(33,34)35/h2-8,14-16,19-20,27-28H,9-13H2,1H3,(H,37,40)(H,38,39)(H2,36,41,42)/t19-,20+,27-,28+/m1/s1
• InChIKey: GTFZWFLHZINOAC-XWTFPBBNSA-N
• XLogP: 4.41
• TPSA: 161.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.73
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 163396070) is (1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is COc1cc(F)c(-c2ccc(CCS(N)(=O)=O)cc2)cc1C(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.

What is the InChIKey of (1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is GTFZWFLHZINOAC-XWTFPBBNSA-N. The full InChI is InChI=1S/C31H31F4N3O7S2/c1-45-26-16-25(32)23(18-7-5-17(6-8-18)11-12-46(36,41)42)15-24(26)29(39)38-28-20-10-9-19(13-20)27(28)30(40)37-21-3-2-4-22(14-21)47(43,44)31(33,34)35/h2-8,14-16,19-20,27-28H,9-13H2,1H3,(H,37,40)(H,38,39)(H2,36,41,42)/t19-,20+,27-,28+/m1/s1.

What are the key properties of (1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

(1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 697.73 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163396070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).