[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C22H26ClN3O6S — CID 55925771

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H26ClN3O6S/c1-14(2)20(25-21(28)15-8-6-5-7-9-15)22(29)32-13-19(27)24-16-10-11-17(23)18(12-16)33(30,31)26(3)4/h5-12,14,20H,13H2,1-4H3,(H,24,27)(H,25,28)/t20-/m0/s1
InChIKeyOFRQSPCPHQZVLI-FQEVSTJZSA-N
MW495.99 g/mol
LogP2.53
Rot. Bonds9

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 55925771) has the molecular formula C22H26ClN3O6S and a molecular weight of 495.99 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID55925771
Molecular FormulaC22H26ClN3O6S
Molecular Weight495.99 g/mol
Exact Mass495.12
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H26ClN3O6S/c1-14(2)20(25-21(28)15-8-6-5-7-9-15)22(29)32-13-19(27)24-16-10-11-17(23)18(12-16)33(30,31)26(3)4/h5-12,14,20H,13H2,1-4H3,(H,24,27)(H,25,28)/t20-/m0/s1
InChIKeyOFRQSPCPHQZVLI-FQEVSTJZSA-N
XLogP2.53
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 3972790
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55305613
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926774
[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 4148507
N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55942871
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582854
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2583030
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3456071
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate
CID 55315824
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2583004
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 25387157
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926505

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 55925771) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is OFRQSPCPHQZVLI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26ClN3O6S/c1-14(2)20(25-21(28)15-8-6-5-7-9-15)22(29)32-13-19(27)24-16-10-11-17(23)18(12-16)33(30,31)26(3)4/h5-12,14,20H,13H2,1-4H3,(H,24,27)(H,25,28)/t20-/m0/s1.
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 495.99 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 55925771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).