N-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide

C24H31N3O5S — CID 46599200

IUPACN-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)C(C)C)cc1
InChIInChI=1S/C24H31N3O5S/c1-15(2)22(27-33(30,31)21-13-11-20(32-4)12-14-21)24(29)25-16(3)17-7-9-19(10-8-17)26-23(28)18-5-6-18/h7-16,18,22,27H,5-6H2,1-4H3,(H,25,29)(H,26,28)/t16?,22-/m0/s1
InChIKeyYHSBUNKYOPNMQH-XLDIYJRPSA-N
MW473.60 g/mol
LogP3.22
Rot. Bonds10

About N-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide

N-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide (PubChem CID 46599200) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
PubChem CID46599200
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC NameN-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)C(C)C)cc1
InChIInChI=1S/C24H31N3O5S/c1-15(2)22(27-33(30,31)21-13-11-20(32-4)12-14-21)24(29)25-16(3)17-7-9-19(10-8-17)26-23(28)18-5-6-18/h7-16,18,22,27H,5-6H2,1-4H3,(H,25,29)(H,26,28)/t16?,22-/m0/s1
InChIKeyYHSBUNKYOPNMQH-XLDIYJRPSA-N
XLogP3.22
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]cyclopentanecarboxamide
CID 2649885
methyl 2-[4-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenoxy]acetate
CID 55940508
(2R)-N-[(1R)-1-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 39965551
N-[4-[1-[(3,5-dichlorophenyl)sulfonylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 55598275
N-[4-[1-[(4-cyclohexylphenyl)sulfonylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 55598955
N-[4-[1-[(3,4-dimethylphenyl)sulfonylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 46595962
(2R)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10363964
N-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
CID 119477705
1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952647
N-[4-[1-(methylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 43507625
N-[4-[1-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591052
(2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanamide
CID 25496727

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide (CID 46599200) is N-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide is COc1ccc(S(=O)(=O)N[C@H](C(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)C(C)C)cc1.
What is the InChIKey of N-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The InChIKey is YHSBUNKYOPNMQH-XLDIYJRPSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-15(2)22(27-33(30,31)21-13-11-20(32-4)12-14-21)24(29)25-16(3)17-7-9-19(10-8-17)26-23(28)18-5-6-18/h7-16,18,22,27H,5-6H2,1-4H3,(H,25,29)(H,26,28)/t16?,22-/m0/s1.
What are the key properties of N-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
N-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 473.60 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]ethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 46599200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).