1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide

C7H16ClNO2S — CID 104829577

IUPAC1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide
SMILESCC(NS(=O)(=O)CCl)C(C)(C)C
InChIInChI=1S/C7H16ClNO2S/c1-6(7(2,3)4)9-12(10,11)5-8/h6,9H,5H2,1-4H3
InChIKeyGMVYJHHLRHJJLJ-UHFFFAOYSA-N
MW213.73 g/mol
LogP1.54
Rot. Bonds3

About 1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide

1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide (PubChem CID 104829577) has the molecular formula C7H16ClNO2S and a molecular weight of 213.73 g/mol. Its IUPAC name is 1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide
PubChem CID104829577
Molecular FormulaC7H16ClNO2S
Molecular Weight213.73 g/mol
Exact Mass213.06
IUPAC Name1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide
SMILESCC(NS(=O)(=O)CCl)C(C)(C)C
InChIInChI=1S/C7H16ClNO2S/c1-6(7(2,3)4)9-12(10,11)5-8/h6,9H,5H2,1-4H3
InChIKeyGMVYJHHLRHJJLJ-UHFFFAOYSA-N
XLogP1.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

Methanesulfonamide, 1-chloro-N-(1-methylethyl)-
CID 3016718
N-(3,3-dimethylbutan-2-yl)methanesulfonamide
CID 22201543
N-(2-amino-3,3-dimethylbutyl)methanesulfonamide
CID 87623352
N-(2,2-dimethylpentan-3-yl)methanesulfonamide
CID 89040763
N-[(2S)-3,3-dimethylbutan-2-yl]methanesulfonamide
CID 89297002
N-(3,3-dimethylbutan-2-yl)methanesulfonamide;ethane
CID 165393832
N-(3,3-dimethylbutan-2-yl)methanesulfonamide;ethane;molecular hydrogen
CID 171628260
N-[chloromethyl(dihydroxy)-lambda4-sulfanyl]-3,3-dimethylbutan-2-amine
CID 177014156
1-chloro-N-(2,2-dimethylcyclopropyl)methanesulfonamide
CID 63664364
1-chloro-N-(3-methylbutan-2-yl)methanesulfonamide
CID 63664502
1-chloro-N-(4-methylpentan-2-yl)methanesulfonamide
CID 63665088
N-butan-2-yl-1-chloromethanesulfonamide
CID 63666547

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide?
The IUPAC name of 1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide (CID 104829577) is 1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide?
The canonical SMILES for 1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide is CC(NS(=O)(=O)CCl)C(C)(C)C.
What is the InChIKey of 1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide?
The InChIKey is GMVYJHHLRHJJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO2S/c1-6(7(2,3)4)9-12(10,11)5-8/h6,9H,5H2,1-4H3.
What are the key properties of 1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide?
1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide has a molecular weight of 213.73 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(3,3-dimethylbutan-2-yl)methanesulfonamide is sourced from PubChem (CID 104829577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).