4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide

C27H35FN4O5S — CID 176733528

IUPAC4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
SMILESCN1CCC(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)Nc2ccc(S(=O)(=O)NC3CCOCC3)cc2)CC1
InChIInChI=1S/C27H35FN4O5S/c1-32-14-10-19(11-15-32)18-25(30-26(33)20-2-4-21(28)5-3-20)27(34)29-22-6-8-24(9-7-22)38(35,36)31-23-12-16-37-17-13-23/h2-9,19,23,25,31H,10-18H2,1H3,(H,29,34)(H,30,33)/t25-/m0/s1
InChIKeySAZZDNUUPSLIQL-VWLOTQADSA-N
MW546.67 g/mol
LogP2.75
Rot. Bonds9

About 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide

4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide (PubChem CID 176733528) has the molecular formula C27H35FN4O5S and a molecular weight of 546.67 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
PubChem CID176733528
Molecular FormulaC27H35FN4O5S
Molecular Weight546.67 g/mol
Exact Mass546.23
IUPAC Name4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
SMILESCN1CCC(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)Nc2ccc(S(=O)(=O)NC3CCOCC3)cc2)CC1
InChIInChI=1S/C27H35FN4O5S/c1-32-14-10-19(11-15-32)18-25(30-26(33)20-2-4-21(28)5-3-20)27(34)29-22-6-8-24(9-7-22)38(35,36)31-23-12-16-37-17-13-23/h2-9,19,23,25,31H,10-18H2,1H3,(H,29,34)(H,30,33)/t25-/m0/s1
InChIKeySAZZDNUUPSLIQL-VWLOTQADSA-N
XLogP2.75
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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)-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)-1-[4-[(4-methoxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
CID 176733540
N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 165122341
N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide
CID 174206735
4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
CID 176733565
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
cyclopropanamine;N-[(2S)-1-[4-(cyclopropylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;methane
CID 167590572
4-(cycloheptylsulfamoyl)-N-(4-fluorophenyl)benzamide
CID 109061223
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide
CID 90448830
4-(cyclopropylsulfamoyl)-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]benzamide
CID 24618223

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide (CID 176733528) is 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide is CN1CCC(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)Nc2ccc(S(=O)(=O)NC3CCOCC3)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide?
The InChIKey is SAZZDNUUPSLIQL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35FN4O5S/c1-32-14-10-19(11-15-32)18-25(30-26(33)20-2-4-21(28)5-3-20)27(34)29-22-6-8-24(9-7-22)38(35,36)31-23-12-16-37-17-13-23/h2-9,19,23,25,31H,10-18H2,1H3,(H,29,34)(H,30,33)/t25-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide?
4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide has a molecular weight of 546.67 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 176733528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).