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

C21H26ClN3O7S2 — CID 3972790

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H26ClN3O7S2/c1-14(2)20(24-33(28,29)16-8-6-5-7-9-16)21(27)32-13-19(26)23-15-10-11-17(22)18(12-15)34(30,31)25(3)4/h5-12,14,20,24H,13H2,1-4H3,(H,23,26)
InChIKeyVAPQDDIQXRRDSZ-UHFFFAOYSA-N
MW532.04 g/mol
LogP2.08
Rot. Bonds10

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

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 3972790) has the molecular formula C21H26ClN3O7S2 and a molecular weight of 532.04 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID3972790
Molecular FormulaC21H26ClN3O7S2
Molecular Weight532.04 g/mol
Exact Mass531.09
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H26ClN3O7S2/c1-14(2)20(24-33(28,29)16-8-6-5-7-9-16)21(27)32-13-19(26)23-15-10-11-17(22)18(12-15)34(30,31)25(3)4/h5-12,14,20,24H,13H2,1-4H3,(H,23,26)
InChIKeyVAPQDDIQXRRDSZ-UHFFFAOYSA-N
XLogP2.08
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate with MolForge

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Related Compounds

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55925771
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 3298855
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606426
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606354
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3456071
[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324744
2-[benzyl(methyl)amino]-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 18093868
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3890124
[2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606546
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55365933
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-phenylphenyl)acetamide
CID 4664996

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate (CID 3972790) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate is CC(C)C(NS(=O)(=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] 2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is VAPQDDIQXRRDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O7S2/c1-14(2)20(24-33(28,29)16-8-6-5-7-9-16)21(27)32-13-19(26)23-15-10-11-17(22)18(12-15)34(30,31)25(3)4/h5-12,14,20,24H,13H2,1-4H3,(H,23,26).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 532.04 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 3972790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).