1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide

C7H16ClNO2S — CID 63666644

IUPAC1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)CCl
InChIInChI=1S/C7H16ClNO2S/c1-4-6(2)7(3)9-12(10,11)5-8/h6-7,9H,4-5H2,1-3H3
InChIKeyLGVMRDCKZJWNAZ-UHFFFAOYSA-N
MW213.73 g/mol
LogP1.54
Rot. Bonds5

About 1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide

1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide (PubChem CID 63666644) has the molecular formula C7H16ClNO2S and a molecular weight of 213.73 g/mol. Its IUPAC name is 1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide
PubChem CID63666644
Molecular FormulaC7H16ClNO2S
Molecular Weight213.73 g/mol
Exact Mass213.06
IUPAC Name1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)CCl
InChIInChI=1S/C7H16ClNO2S/c1-4-6(2)7(3)9-12(10,11)5-8/h6-7,9H,4-5H2,1-3H3
InChIKeyLGVMRDCKZJWNAZ-UHFFFAOYSA-N
XLogP1.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 51.54
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

N-(4-methylpentan-2-yl)methanesulfonamide
CID 23198459
N-[(2R)-4-methylpentan-2-yl]methanesulfonamide
CID 57846726
N-(2-methylpentan-3-yl)methanesulfonamide
CID 61481365
N-[(2S)-2-amino-3-methylpentyl]methanesulfonamide
CID 87560305
N-(2-amino-3-methylpentyl)methanesulfonamide
CID 87604524
N-(4-methylhexan-3-yl)methanesulfonamide
CID 91400719
1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide
CID 104829577
N-(3,4-dimethylpentan-2-yl)methanesulfonamide
CID 148679146
N-(3-methylpentyl)methanesulfonamide
CID 154474393
N-[(2S)-4-methylpentan-2-yl]methanesulfonamide
CID 166767109
N-(3-methylpentan-2-yl)methanesulfonamide
CID 61395291
3-chloro-N-(3-methylpentan-2-yl)propane-1-sulfonamide
CID 61466620

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide?
The IUPAC name of 1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide (CID 63666644) is 1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide?
The canonical SMILES for 1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide is CCC(C)C(C)NS(=O)(=O)CCl.
What is the InChIKey of 1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide?
The InChIKey is LGVMRDCKZJWNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO2S/c1-4-6(2)7(3)9-12(10,11)5-8/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide?
1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide has a molecular weight of 213.73 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(3-methylpentan-2-yl)methanesulfonamide is sourced from PubChem (CID 63666644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).