3-chloro-N-(3-methylbutyl)propane-1-sulfonamide

C8H18ClNO2S — CID 43654031

IUPAC3-chloro-N-(3-methylbutyl)propane-1-sulfonamide
SMILESCC(C)CCNS(=O)(=O)CCCCl
InChIInChI=1S/C8H18ClNO2S/c1-8(2)4-6-10-13(11,12)7-3-5-9/h8,10H,3-7H2,1-2H3
InChIKeyVRXDSKQUUHTHJX-UHFFFAOYSA-N
MW227.76 g/mol
LogP1.58
Rot. Bonds7

About 3-chloro-N-(3-methylbutyl)propane-1-sulfonamide

3-chloro-N-(3-methylbutyl)propane-1-sulfonamide (PubChem CID 43654031) has the molecular formula C8H18ClNO2S and a molecular weight of 227.76 g/mol. Its IUPAC name is 3-chloro-N-(3-methylbutyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3-methylbutyl)propane-1-sulfonamide
PubChem CID43654031
Molecular FormulaC8H18ClNO2S
Molecular Weight227.76 g/mol
Exact Mass227.07
IUPAC Name3-chloro-N-(3-methylbutyl)propane-1-sulfonamide
SMILESCC(C)CCNS(=O)(=O)CCCCl
InChIInChI=1S/C8H18ClNO2S/c1-8(2)4-6-10-13(11,12)7-3-5-9/h8,10H,3-7H2,1-2H3
InChIKeyVRXDSKQUUHTHJX-UHFFFAOYSA-N
XLogP1.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 51.58
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

3-chloro-N-[2-[di(propan-2-yl)amino]ethyl]propane-1-sulfonamide
CID 43653973
4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide
CID 116816563
N-(2-aminoethyl)-3-chloropropane-1-sulfonamide
CID 61248217
N-(2-hydroxyethyl)-4-methylpentane-1-sulfonamide
CID 144745139
N-(5-chloro-4-methylpentyl)-3-methylbutane-1-sulfonamide
CID 106158943
N-ethyl-4-methylpentane-1-sulfonamide
CID 121353244
3-chloro-N-(2-hydroxy-2,4-dimethylpentyl)propane-1-sulfonamide
CID 66171876
3-chloro-N-(2-methylprop-2-enyl)propane-1-sulfonamide
CID 114619084
N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide
CID 107849083
3-chloro-N-[2-(dimethylamino)-3-methylbutyl]propane-1-sulfonamide
CID 61250449
N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide
CID 106158833
3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide
CID 61249127

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methylbutyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3-methylbutyl)propane-1-sulfonamide (CID 43654031) is 3-chloro-N-(3-methylbutyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3-methylbutyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3-methylbutyl)propane-1-sulfonamide is CC(C)CCNS(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-(3-methylbutyl)propane-1-sulfonamide?
The InChIKey is VRXDSKQUUHTHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO2S/c1-8(2)4-6-10-13(11,12)7-3-5-9/h8,10H,3-7H2,1-2H3.
What are the key properties of 3-chloro-N-(3-methylbutyl)propane-1-sulfonamide?
3-chloro-N-(3-methylbutyl)propane-1-sulfonamide has a molecular weight of 227.76 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methylbutyl)propane-1-sulfonamide is sourced from PubChem (CID 43654031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).