2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide

C10H12BrClN2O2S2 — CID 61122645

IUPAC2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide
SMILESCCC(NS(=O)(=O)c1ccc(Br)cc1Cl)C(N)=S
InChIInChI=1S/C10H12BrClN2O2S2/c1-2-8(10(13)17)14-18(15,16)9-4-3-6(11)5-7(9)12/h3-5,8,14H,2H2,1H3,(H2,13,17)
InChIKeyZQCGHMUVQVVMTI-UHFFFAOYSA-N
MW371.71 g/mol
LogP2.45
Rot. Bonds5

About 2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide

2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide (PubChem CID 61122645) has the molecular formula C10H12BrClN2O2S2 and a molecular weight of 371.71 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide
PubChem CID61122645
Molecular FormulaC10H12BrClN2O2S2
Molecular Weight371.71 g/mol
Exact Mass369.92
IUPAC Name2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide
SMILESCCC(NS(=O)(=O)c1ccc(Br)cc1Cl)C(N)=S
InChIInChI=1S/C10H12BrClN2O2S2/c1-2-8(10(13)17)14-18(15,16)9-4-3-6(11)5-7(9)12/h3-5,8,14H,2H2,1H3,(H2,13,17)
InChIKeyZQCGHMUVQVVMTI-UHFFFAOYSA-N
XLogP2.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.71
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-butan-2-yl-2-chlorobenzenesulfonamide
CID 42997510
N-(1-aminobutan-2-yl)-4-bromo-2-chlorobenzenesulfonamide
CID 65193946
4-bromo-2-chloro-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501727
4-amino-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084164
methyl 2-[(4-bromo-2-chlorophenyl)sulfonylamino]-3-hydroxypropanoate
CID 43405405
(2R)-5-amino-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 28829198
2-[(4-bromo-2-fluorophenyl)sulfonylamino]pentanethioamide
CID 116527541
(2R)-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828960
N-(1-aminopropan-2-yl)-4-bromo-2-chlorobenzenesulfonamide
CID 63733223
4-bromo-2-chloro-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide
CID 65313988
2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 61125035
4-bromo-N-(4-bromo-3-methylbutan-2-yl)-2-chlorobenzenesulfonamide
CID 113485097

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide?
The IUPAC name of 2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide (CID 61122645) is 2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide?
The canonical SMILES for 2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide is CCC(NS(=O)(=O)c1ccc(Br)cc1Cl)C(N)=S.
What is the InChIKey of 2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide?
The InChIKey is ZQCGHMUVQVVMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClN2O2S2/c1-2-8(10(13)17)14-18(15,16)9-4-3-6(11)5-7(9)12/h3-5,8,14H,2H2,1H3,(H2,13,17).
What are the key properties of 2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide?
2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide has a molecular weight of 371.71 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide is sourced from PubChem (CID 61122645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).