3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide

C13H20ClNO2S — CID 54877728

IUPAC3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide
SMILESCc1ccc(C)c(C(C)NS(=O)(=O)CCCCl)c1
InChIInChI=1S/C13H20ClNO2S/c1-10-5-6-11(2)13(9-10)12(3)15-18(16,17)8-4-7-14/h5-6,9,12,15H,4,7-8H2,1-3H3
InChIKeyBXBWTGZYFVWZJN-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.91
Rot. Bonds6

About 3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide

3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide (PubChem CID 54877728) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is 3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide
PubChem CID54877728
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Name3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide
SMILESCc1ccc(C)c(C(C)NS(=O)(=O)CCCCl)c1
InChIInChI=1S/C13H20ClNO2S/c1-10-5-6-11(2)13(9-10)12(3)15-18(16,17)8-4-7-14/h5-6,9,12,15H,4,7-8H2,1-3H3
InChIKeyBXBWTGZYFVWZJN-UHFFFAOYSA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.91
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-[1-(2,4-dimethylphenyl)ethyl]butane-1-sulfonamide
CID 22201065
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
CID 107858598
3-chloro-N-[1-(2,4-difluorophenyl)ethyl]propane-1-sulfonamide
CID 54877148
3-chloro-N-[1-(2,5-difluorophenyl)ethyl]propane-1-sulfonamide
CID 54877229
3-chloro-N-(2,4-dimethylphenyl)propane-1-sulfonamide
CID 43654466
4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide
CID 116815054
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92677491
4-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]butane-1-sulfonamide
CID 107858607
1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide
CID 83084664
3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propanamide
CID 17327223
N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 60958604
3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide
CID 43654382

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide (CID 54877728) is 3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide is Cc1ccc(C)c(C(C)NS(=O)(=O)CCCCl)c1.
What is the InChIKey of 3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide?
The InChIKey is BXBWTGZYFVWZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-10-5-6-11(2)13(9-10)12(3)15-18(16,17)8-4-7-14/h5-6,9,12,15H,4,7-8H2,1-3H3.
What are the key properties of 3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide?
3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide has a molecular weight of 289.83 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 54877728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).