N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide

C14H20ClNO3S — CID 63391720

IUPACN-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide
SMILESCCCCN(CCCl)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H20ClNO3S/c1-3-4-9-16(10-8-15)14(17)12-6-5-7-13(11-12)20(2,18)19/h5-7,11H,3-4,8-10H2,1-2H3
InChIKeyYKWUYQAVYWDUIQ-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.57
Rot. Bonds7

About N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide

N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide (PubChem CID 63391720) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide
PubChem CID63391720
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC NameN-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide
SMILESCCCCN(CCCl)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H20ClNO3S/c1-3-4-9-16(10-8-15)14(17)12-6-5-7-13(11-12)20(2,18)19/h5-7,11H,3-4,8-10H2,1-2H3
InChIKeyYKWUYQAVYWDUIQ-UHFFFAOYSA-N
XLogP2.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-(2-chloroethyl)benzamide
CID 63390876
N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide
CID 63393933
N-(2-aminoethyl)-N-ethyl-3-methylsulfonylbenzamide
CID 61348545
3-methylsulfonyl-N,N-bis(prop-2-enyl)benzamide
CID 78784574
N-(2-chloroethyl)-3-fluoro-N-propylbenzamide
CID 63392950
N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide
CID 63390664
3-(aminomethyl)-N,N-dibutylbenzamide
CID 28982335
4-(dibutylcarbamoyl)benzenesulfonyl chloride
CID 43125989
1-(3-methylsulfonylphenyl)butan-1-one
CID 83957439
3-methyl-N,N-di(undecyl)benzamide
CID 533252
N-butyl-N-(2-chloroethyl)-6-methylpyridine-2-carboxamide
CID 63390828
3-fluoro-N,N-di(nonyl)benzamide
CID 533098

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide (CID 63391720) is N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide is CCCCN(CCCl)C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide?
The InChIKey is YKWUYQAVYWDUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-3-4-9-16(10-8-15)14(17)12-6-5-7-13(11-12)20(2,18)19/h5-7,11H,3-4,8-10H2,1-2H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide?
N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide has a molecular weight of 317.84 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 63391720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).