4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide

C28H29FN2O6S — CID 167693026

IUPAC4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
SMILESCOc1cc(CC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)ccc1S(=O)(=O)N[C@@H]1CCOC1
InChIInChI=1S/C28H29FN2O6S/c1-36-26-17-20(7-12-27(26)38(34,35)31-23-13-14-37-18-23)16-25(32)24(15-19-5-3-2-4-6-19)30-28(33)21-8-10-22(29)11-9-21/h2-12,17,23-24,31H,13-16,18H2,1H3,(H,30,33)/t23-,24+/m1/s1
InChIKeyXFTOQDATCNANGQ-RPWUZVMVSA-N
MW540.61 g/mol
LogP3.05
Rot. Bonds11

About 4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide

4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide (PubChem CID 167693026) has the molecular formula C28H29FN2O6S and a molecular weight of 540.61 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
PubChem CID167693026
Molecular FormulaC28H29FN2O6S
Molecular Weight540.61 g/mol
Exact Mass540.17
IUPAC Name4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
SMILESCOc1cc(CC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)ccc1S(=O)(=O)N[C@@H]1CCOC1
InChIInChI=1S/C28H29FN2O6S/c1-36-26-17-20(7-12-27(26)38(34,35)31-23-13-14-37-18-23)16-25(32)24(15-19-5-3-2-4-6-19)30-28(33)21-8-10-22(29)11-9-21/h2-12,17,23-24,31H,13-16,18H2,1H3,(H,30,33)/t23-,24+/m1/s1
InChIKeyXFTOQDATCNANGQ-RPWUZVMVSA-N
XLogP3.05
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide;4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3S)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167702241
N-[(2S)-4-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)phenyl]-3-oxo-1-pyridin-2-ylbutan-2-yl]-4-fluorobenzamide;N-[(2S)-4-[4-(cyclobutylsulfamoyl)phenyl]-3-oxo-1-pyridin-2-ylbutan-2-yl]-4-fluorobenzamide;N-[(2S)-4-[4-(ethylsulfamoyl)-2-methoxyphenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-fluoro-N-[(2S)-4-[2-methoxy-4-(oxetan-3-ylsulfamoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide;4-fluoro-N-[(2S)-4-[4-(oxetan-3-ylsulfamoyl)phenyl]-3-oxo-1-pyridin-2-ylbutan-2-yl]benzamide
CID 167702985
N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 165122341
2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
CID 167625273
N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 167566049
4-fluoro-N-[(2S)-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167600947
4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
CID 167613833
4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167569538
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane
CID 167669667
N-cyclopropyl-4-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 102703982
N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-4-fluorobenzamide
CID 4318672

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide (CID 167693026) is 4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide is COc1cc(CC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)ccc1S(=O)(=O)N[C@@H]1CCOC1.
What is the InChIKey of 4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide?
The InChIKey is XFTOQDATCNANGQ-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H29FN2O6S/c1-36-26-17-20(7-12-27(26)38(34,35)31-23-13-14-37-18-23)16-25(32)24(15-19-5-3-2-4-6-19)30-28(33)21-8-10-22(29)11-9-21/h2-12,17,23-24,31H,13-16,18H2,1H3,(H,30,33)/t23-,24+/m1/s1.
What are the key properties of 4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide?
4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide has a molecular weight of 540.61 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 167693026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).