2-chloro-N-(3-methylsulfonylpropyl)acetamide

C6H12ClNO3S — CID 61019975

IUPAC2-chloro-N-(3-methylsulfonylpropyl)acetamide
SMILESCS(=O)(=O)CCCNC(=O)CCl
InChIInChI=1S/C6H12ClNO3S/c1-12(10,11)4-2-3-8-6(9)5-7/h2-5H2,1H3,(H,8,9)
InChIKeyKPAVBQCRBWXGDS-UHFFFAOYSA-N
MW213.69 g/mol
LogP-0.22
Rot. Bonds5

About 2-chloro-N-(3-methylsulfonylpropyl)acetamide

2-chloro-N-(3-methylsulfonylpropyl)acetamide (PubChem CID 61019975) has the molecular formula C6H12ClNO3S and a molecular weight of 213.69 g/mol. Its IUPAC name is 2-chloro-N-(3-methylsulfonylpropyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylsulfonylpropyl)acetamide
PubChem CID61019975
Molecular FormulaC6H12ClNO3S
Molecular Weight213.69 g/mol
Exact Mass213.02
IUPAC Name2-chloro-N-(3-methylsulfonylpropyl)acetamide
SMILESCS(=O)(=O)CCCNC(=O)CCl
InChIInChI=1S/C6H12ClNO3S/c1-12(10,11)4-2-3-8-6(9)5-7/h2-5H2,1H3,(H,8,9)
InChIKeyKPAVBQCRBWXGDS-UHFFFAOYSA-N
XLogP-0.22
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methoxy-N-(3-methylsulfonylpropyl)acetamide
CID 61149401
3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide
CID 62726649
7-amino-N-(3-methylsulfonylpropyl)heptanamide
CID 54904867
1-ethyl-3-(3-methylsulfonylpropyl)urea
CID 47481210
1-butyl-3-(3-methylsulfonylpropyl)urea
CID 115597957
2-(2-aminoethoxy)-N-(3-methylsulfonylpropyl)acetamide
CID 79472829
2-(cyclopentylamino)-N-(3-methylsulfonylpropyl)acetamide
CID 54904868
1-[2-(3-methylsulfonylpropylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 54906188
2-chloro-N-dotriacontylacetamide
CID 163206961
N-[7-[(2-chloroacetyl)amino]heptyl]propanamide
CID 163838006
propan-2-yl N-(3-methylsulfonylpropyl)carbamate
CID 116655205
1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine
CID 65025907

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylsulfonylpropyl)acetamide?
The IUPAC name of 2-chloro-N-(3-methylsulfonylpropyl)acetamide (CID 61019975) is 2-chloro-N-(3-methylsulfonylpropyl)acetamide.
What is the SMILES notation for 2-chloro-N-(3-methylsulfonylpropyl)acetamide?
The canonical SMILES for 2-chloro-N-(3-methylsulfonylpropyl)acetamide is CS(=O)(=O)CCCNC(=O)CCl.
What is the InChIKey of 2-chloro-N-(3-methylsulfonylpropyl)acetamide?
The InChIKey is KPAVBQCRBWXGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO3S/c1-12(10,11)4-2-3-8-6(9)5-7/h2-5H2,1H3,(H,8,9).
What are the key properties of 2-chloro-N-(3-methylsulfonylpropyl)acetamide?
2-chloro-N-(3-methylsulfonylpropyl)acetamide has a molecular weight of 213.69 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylsulfonylpropyl)acetamide is sourced from PubChem (CID 61019975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).