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

C29H27F4N3O7S2 — CID 163395328

IUPAC(1R,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(F)c(-c2ccc(S(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
InChIInChI=1S/C29H27F4N3O7S2/c1-43-24-14-23(30)21(15-7-9-19(10-8-15)45(34,41)42)13-22(24)27(37)36-26-17-6-5-16(11-17)25(26)28(38)35-18-3-2-4-20(12-18)44(39,40)29(31,32)33/h2-4,7-10,12-14,16-17,25-26H,5-6,11H2,1H3,(H,35,38)(H,36,37)(H2,34,41,42)/t16-,17+,25+,26-/m1/s1
InChIKeyUTESKOVITJRDTK-FSTMGOICSA-N
MW669.68 g/mol
LogP4.23
Rot. Bonds8

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

(1R,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163395328) has the molecular formula C29H27F4N3O7S2 and a molecular weight of 669.68 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID163395328
Molecular FormulaC29H27F4N3O7S2
Molecular Weight669.68 g/mol
Exact Mass669.12
IUPAC Name(1R,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(F)c(-c2ccc(S(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
InChIInChI=1S/C29H27F4N3O7S2/c1-43-24-14-23(30)21(15-7-9-19(10-8-15)45(34,41)42)13-22(24)27(37)36-26-17-6-5-16(11-17)25(26)28(38)35-18-3-2-4-20(12-18)44(39,40)29(31,32)33/h2-4,7-10,12-14,16-17,25-26H,5-6,11H2,1H3,(H,35,38)(H,36,37)(H2,34,41,42)/t16-,17+,25+,26-/m1/s1
InChIKeyUTESKOVITJRDTK-FSTMGOICSA-N
XLogP4.23
TPSA161.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.68
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 163395328) is (1R,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is COc1cc(F)c(-c2ccc(S(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,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is UTESKOVITJRDTK-FSTMGOICSA-N. The full InChI is InChI=1S/C29H27F4N3O7S2/c1-43-24-14-23(30)21(15-7-9-19(10-8-15)45(34,41)42)13-22(24)27(37)36-26-17-6-5-16(11-17)25(26)28(38)35-18-3-2-4-20(12-18)44(39,40)29(31,32)33/h2-4,7-10,12-14,16-17,25-26H,5-6,11H2,1H3,(H,35,38)(H,36,37)(H2,34,41,42)/t16-,17+,25+,26-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 669.68 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163395328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).