N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide

C26H32FN3O6S — CID 165122341

IUPACN-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESCOc1cc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cc2)ccc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C26H32FN3O6S/c1-35-23-16-21(9-10-24(23)37(33,34)30-20-3-2-4-20)28-26(32)22(15-17-11-13-36-14-12-17)29-25(31)18-5-7-19(27)8-6-18/h5-10,16-17,20,22,30H,2-4,11-15H2,1H3,(H,28,32)(H,29,31)/t22-/m0/s1
InChIKeyQKWNWYZAMILUNF-QFIPXVFZSA-N
MW533.62 g/mol
LogP3.22
Rot. Bonds10

About N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide (PubChem CID 165122341) has the molecular formula C26H32FN3O6S and a molecular weight of 533.62 g/mol. Its IUPAC name is N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
PubChem CID165122341
Molecular FormulaC26H32FN3O6S
Molecular Weight533.62 g/mol
Exact Mass533.20
IUPAC NameN-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESCOc1cc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cc2)ccc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C26H32FN3O6S/c1-35-23-16-21(9-10-24(23)37(33,34)30-20-3-2-4-20)28-26(32)22(15-17-11-13-36-14-12-17)29-25(31)18-5-7-19(27)8-6-18/h5-10,16-17,20,22,30H,2-4,11-15H2,1H3,(H,28,32)(H,29,31)/t22-/m0/s1
InChIKeyQKWNWYZAMILUNF-QFIPXVFZSA-N
XLogP3.22
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
CID 165122017
4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
CID 176733528
N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 165122401
4-fluoro-N-[(2S)-1-[4-[(4-methoxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
CID 176733540
4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
CID 165122442
4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167693026
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
4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
CID 176733565
N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide
CID 174206735
5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide
CID 176733580
4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641
4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide
CID 176733551

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide (CID 165122341) is N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide is COc1cc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cc2)ccc1S(=O)(=O)NC1CCC1.
What is the InChIKey of N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
The InChIKey is QKWNWYZAMILUNF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32FN3O6S/c1-35-23-16-21(9-10-24(23)37(33,34)30-20-3-2-4-20)28-26(32)22(15-17-11-13-36-14-12-17)29-25(31)18-5-7-19(27)8-6-18/h5-10,16-17,20,22,30H,2-4,11-15H2,1H3,(H,28,32)(H,29,31)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide has a molecular weight of 533.62 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 165122341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).