4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride

C12H16ClNO3S — CID 18071644

IUPAC4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
SMILESCCCCN(C)C(=O)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C12H16ClNO3S/c1-3-4-9-14(2)12(15)10-5-7-11(8-6-10)18(13,16)17/h5-8H,3-4,9H2,1-2H3
InChIKeyHYHQVQFIVPGMFR-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.49
Rot. Bonds5

About 4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride

4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 18071644) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
PubChem CID18071644
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
SMILESCCCCN(C)C(=O)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C12H16ClNO3S/c1-3-4-9-14(2)12(15)10-5-7-11(8-6-10)18(13,16)17/h5-8H,3-4,9H2,1-2H3
InChIKeyHYHQVQFIVPGMFR-UHFFFAOYSA-N
XLogP2.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(dibutylcarbamoyl)benzenesulfonyl chloride
CID 43125989
N-butyl-4-[butyl(methyl)sulfamoyl]-N-methylbenzamide
CID 109061421
N-butyl-N-methyl-4-propan-2-ylsulfonylbenzamide
CID 110764877
4-[butyl(methyl)carbamoyl]benzoic acid
CID 43452774
2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65370836
N-butyl-4-(diethylamino)-N-methylbenzamide
CID 78796145
N-butyl-N-methylpyridine-4-carboxamide;hydrochloride
CID 110756274
4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65370538
4-[propan-2-yl(propyl)carbamoyl]benzenesulfonyl chloride
CID 43269658
2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65371307
5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride
CID 65370070
N-butyl-N-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973673

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride (CID 18071644) is 4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride is CCCCN(C)C(=O)c1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is HYHQVQFIVPGMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-3-4-9-14(2)12(15)10-5-7-11(8-6-10)18(13,16)17/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride?
4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 289.78 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 18071644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).