N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide

C13H20ClNO2S — CID 103521723

IUPACN-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)Nc1ccc(CCl)cc1
InChIInChI=1S/C13H20ClNO2S/c1-13(2,3)8-9-18(16,17)15-12-6-4-11(10-14)5-7-12/h4-7,15H,8-10H2,1-3H3
InChIKeyACOMWWVQSBXQFL-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.60
Rot. Bonds5

About N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide

N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide (PubChem CID 103521723) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide
PubChem CID103521723
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)Nc1ccc(CCl)cc1
InChIInChI=1S/C13H20ClNO2S/c1-13(2,3)8-9-18(16,17)15-12-6-4-11(10-14)5-7-12/h4-7,15H,8-10H2,1-3H3
InChIKeyACOMWWVQSBXQFL-UHFFFAOYSA-N
XLogP3.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.60
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-formylphenyl)-3,3-dimethylbutane-1-sulfonamide
CID 106912861
N-(4-cyanophenyl)-3,3-dimethylbutane-1-sulfonamide
CID 103727884
4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline
CID 65025573
N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide
CID 65031169
N-(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylbutane-1-sulfonamide
CID 103521316
N-(6-bromonaphthalen-2-yl)-3,3-dimethylbutane-1-sulfonamide
CID 103521261
[4-(chloromethyl)phenyl]sulfamic acid
CID 67380379
3,3-dimethyl-N-[3-(methylaminomethyl)phenyl]butane-1-sulfonamide
CID 103521428
N-(2-iodophenyl)-3,3-dimethylbutane-1-sulfonamide
CID 103727880
N-[4-(tert-butylamino)phenyl]propane-1-sulfonamide
CID 112984927
3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide
CID 103727879
N-[4-(2-chloroethyl)phenyl]-2-methoxyethanesulfonamide
CID 65030956

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide (CID 103521723) is N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide is CC(C)(C)CCS(=O)(=O)Nc1ccc(CCl)cc1.
What is the InChIKey of N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is ACOMWWVQSBXQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-13(2,3)8-9-18(16,17)15-12-6-4-11(10-14)5-7-12/h4-7,15H,8-10H2,1-3H3.
What are the key properties of N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide?
N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 289.83 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 103521723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).