4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide

C11H15ClN2O2S2 — CID 116814947

IUPAC4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide
SMILESCc1sc(NS(=O)(=O)CCCCCl)c(C#N)c1C
InChIInChI=1S/C11H15ClN2O2S2/c1-8-9(2)17-11(10(8)7-13)14-18(15,16)6-4-3-5-12/h14H,3-6H2,1-2H3
InChIKeyASWKLOZLCUVFJZ-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.00
Rot. Bonds6

About 4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide

4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide (PubChem CID 116814947) has the molecular formula C11H15ClN2O2S2 and a molecular weight of 306.84 g/mol. Its IUPAC name is 4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide
PubChem CID116814947
Molecular FormulaC11H15ClN2O2S2
Molecular Weight306.84 g/mol
Exact Mass306.03
IUPAC Name4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide
SMILESCc1sc(NS(=O)(=O)CCCCCl)c(C#N)c1C
InChIInChI=1S/C11H15ClN2O2S2/c1-8-9(2)17-11(10(8)7-13)14-18(15,16)6-4-3-5-12/h14H,3-6H2,1-2H3
InChIKeyASWKLOZLCUVFJZ-UHFFFAOYSA-N
XLogP3.00
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)butane-1-sulfonamide
CID 116816033
2-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyridine-3-sulfonamide
CID 61052071
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide
CID 60984796
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methoxybenzenesulfonamide
CID 45147330
2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide
CID 61110212
3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide
CID 61109836
5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid
CID 766685
(3-cyano-4,5-dimethylthiophen-2-yl)urea
CID 130621892
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide
CID 903532
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-methyl-2-(methylamino)propanamide
CID 55122081
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-iodoacetamide
CID 64787572
N-(3-cyano-4,5-dimethylthiophen-2-yl)decanamide
CID 4289593

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide (CID 116814947) is 4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide is Cc1sc(NS(=O)(=O)CCCCCl)c(C#N)c1C.
What is the InChIKey of 4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide?
The InChIKey is ASWKLOZLCUVFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S2/c1-8-9(2)17-11(10(8)7-13)14-18(15,16)6-4-3-5-12/h14H,3-6H2,1-2H3.
What are the key properties of 4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide?
4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide has a molecular weight of 306.84 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)butane-1-sulfonamide is sourced from PubChem (CID 116814947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).