4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide

C12H18ClNO2S — CID 162435605

IUPAC4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)NCCCl)cc1
InChIInChI=1S/C12H18ClNO2S/c1-3-10(2)11-4-6-12(7-5-11)17(15,16)14-9-8-13/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyBSDBIPXQZYQDEC-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.72
Rot. Bonds6

About 4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide

4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide (PubChem CID 162435605) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide
PubChem CID162435605
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)NCCCl)cc1
InChIInChI=1S/C12H18ClNO2S/c1-3-10(2)11-4-6-12(7-5-11)17(15,16)14-9-8-13/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyBSDBIPXQZYQDEC-UHFFFAOYSA-N
XLogP2.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yl-N-[2-(ethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973417
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
N-(2-aminopropyl)-4-butan-2-ylbenzenesulfonamide
CID 63733152
4-butan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 143457102
4-butan-2-yl-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717880
4-butan-2-ylbenzenesulfonyl chloride
CID 3776048
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552
N-benzyl-4-[(2R)-butan-2-yl]benzenesulfonamide
CID 2566445
N-(2-amino-2-methylpropyl)-4-butan-2-ylbenzenesulfonamide;hydrochloride
CID 119987953
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
4-butan-2-yl-N-[2-(2-methoxyphenoxy)ethyl]benzenesulfonamide
CID 55352634

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide?
The IUPAC name of 4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide (CID 162435605) is 4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide.
What is the SMILES notation for 4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide?
The canonical SMILES for 4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide is CCC(C)c1ccc(S(=O)(=O)NCCCl)cc1.
What is the InChIKey of 4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide?
The InChIKey is BSDBIPXQZYQDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-3-10(2)11-4-6-12(7-5-11)17(15,16)14-9-8-13/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of 4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide?
4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide has a molecular weight of 275.80 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide is sourced from PubChem (CID 162435605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).