N-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

C27H23Cl2N3O6S — CID 98396248

IUPACN-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H23Cl2N3O6S/c1-37-24-12-9-18(15-22(24)32-39(35,36)19-10-11-20(28)21(29)16-19)30-26(33)23(14-17-6-3-2-4-7-17)31-27(34)25-8-5-13-38-25/h2-13,15-16,23,32H,14H2,1H3,(H,30,33)(H,31,34)/t23-/m0/s1
InChIKeyLTQGJKBUWQPZIK-QHCPKHFHSA-N
MW588.47 g/mol
LogP5.38
Rot. Bonds10

About N-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

N-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (PubChem CID 98396248) has the molecular formula C27H23Cl2N3O6S and a molecular weight of 588.47 g/mol. Its IUPAC name is N-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
PubChem CID98396248
Molecular FormulaC27H23Cl2N3O6S
Molecular Weight588.47 g/mol
Exact Mass587.07
IUPAC NameN-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H23Cl2N3O6S/c1-37-24-12-9-18(15-22(24)32-39(35,36)19-10-11-20(28)21(29)16-19)30-26(33)23(14-17-6-3-2-4-7-17)31-27(34)25-8-5-13-38-25/h2-13,15-16,23,32H,14H2,1H3,(H,30,33)(H,31,34)/t23-/m0/s1
InChIKeyLTQGJKBUWQPZIK-QHCPKHFHSA-N
XLogP5.38
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.47
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-chloro-4-(2-methylpropoxy)anilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46600099
N-[1-(3-chloro-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46508069
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-chlorophenyl)-3-phenylpropanamide
CID 28539138
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 94863226
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-chloro-4-methoxyphenyl)-3-phenylpropanamide
CID 30166351
3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxy-N-phenylbenzamide
CID 18626240
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877
N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871402
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 28542725
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 94860915
(2R)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 28542728
N-[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 2207439

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (CID 98396248) is N-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The InChIKey is LTQGJKBUWQPZIK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23Cl2N3O6S/c1-37-24-12-9-18(15-22(24)32-39(35,36)19-10-11-20(28)21(29)16-19)30-26(33)23(14-17-6-3-2-4-7-17)31-27(34)25-8-5-13-38-25/h2-13,15-16,23,32H,14H2,1H3,(H,30,33)(H,31,34)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
N-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide has a molecular weight of 588.47 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyanilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 98396248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).