methyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate

C18H19FN2O5S — CID 9378165

IUPACmethyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H19FN2O5S/c1-11-4-5-13(18(23)26-3)10-16(11)20-17(22)12(2)21-27(24,25)15-8-6-14(19)7-9-15/h4-10,12,21H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyXHWQIAGMLAWBEO-LBPRGKRZSA-N
MW394.42 g/mol
LogP2.23
Rot. Bonds6

About methyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate

methyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate (PubChem CID 9378165) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate
PubChem CID9378165
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Namemethyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H19FN2O5S/c1-11-4-5-13(18(23)26-3)10-16(11)20-17(22)12(2)21-27(24,25)15-8-6-14(19)7-9-15/h4-10,12,21H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyXHWQIAGMLAWBEO-LBPRGKRZSA-N
XLogP2.23
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
(2S)-N-(2,4-difluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 7924414
(2S)-N-(2,5-dimethylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7473390
(2R)-N-(2,5-dimethylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7473389
(2S)-N-(2,3-dimethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 29283920
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
(2R)-N-(4-fluorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 124548460
(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 42561544
(2S)-N-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 7366747
N-(5-fluoro-2-methylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzamide
CID 9211744
N-(2-ethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 3256191

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate (CID 9378165) is methyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate?
The InChIKey is XHWQIAGMLAWBEO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-11-4-5-13(18(23)26-3)10-16(11)20-17(22)12(2)21-27(24,25)15-8-6-14(19)7-9-15/h4-10,12,21H,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate?
methyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate has a molecular weight of 394.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate is sourced from PubChem (CID 9378165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).