(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid

C18H18Cl2N2O5S — CID 69206535

IUPAC(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)O
InChIInChI=1S/C18H18Cl2N2O5S/c1-10(2)16(18(24)25)22-28(26,27)13-6-4-12(5-7-13)21-17(23)14-8-3-11(19)9-15(14)20/h3-10,16,22H,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1
InChIKeyNHGAOMWJKAASMG-INIZCTEOSA-N
MW445.32 g/mol
LogP3.63
Rot. Bonds7

About (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 69206535) has the molecular formula C18H18Cl2N2O5S and a molecular weight of 445.32 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID69206535
Molecular FormulaC18H18Cl2N2O5S
Molecular Weight445.32 g/mol
Exact Mass444.03
IUPAC Name(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)O
InChIInChI=1S/C18H18Cl2N2O5S/c1-10(2)16(18(24)25)22-28(26,27)13-6-4-12(5-7-13)21-17(23)14-8-3-11(19)9-15(14)20/h3-10,16,22H,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1
InChIKeyNHGAOMWJKAASMG-INIZCTEOSA-N
XLogP3.63
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[4-[(2,4-dichlorobenzoyl)sulfamoyl]phenyl]benzamide
CID 5064055
(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 69208285
2,4-dichloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 1053036
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
N-[4-(benzenesulfonamido)phenyl]-2,4-dichlorobenzamide
CID 2311784
2,4-dichloro-N-[4-(propylsulfamoyl)phenyl]benzamide
CID 4778992
N-(4-acetamidophenyl)-2,4-dichlorobenzamide
CID 786004
(2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59483373
2,4-dichloro-N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]benzamide
CID 42561530
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dichlorobenzamide
CID 1010211
N-[4-(1-aminoethyl)phenyl]-2,4-dichlorobenzamide
CID 43321115
2-chloro-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 43875630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 69206535) is (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is NHGAOMWJKAASMG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5S/c1-10(2)16(18(24)25)22-28(26,27)13-6-4-12(5-7-13)21-17(23)14-8-3-11(19)9-15(14)20/h3-10,16,22H,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 445.32 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 69206535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).