3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride

C13H18ClNO3S — CID 18070783

IUPAC3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride
SMILESCCCCC(=O)Nc1c(C)cc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C13H18ClNO3S/c1-4-5-6-12(16)15-13-9(2)7-11(8-10(13)3)19(14,17)18/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyBKMBPPNTUVQAJL-UHFFFAOYSA-N
MW303.81 g/mol
LogP3.36
Rot. Bonds5

About 3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride

3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride (PubChem CID 18070783) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride
PubChem CID18070783
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride
SMILESCCCCC(=O)Nc1c(C)cc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C13H18ClNO3S/c1-4-5-6-12(16)15-13-9(2)7-11(8-10(13)3)19(14,17)18/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyBKMBPPNTUVQAJL-UHFFFAOYSA-N
XLogP3.36
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-diethyl-4-(pentanoylamino)benzenesulfonyl chloride
CID 43103561
4-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzenesulfonyl chloride
CID 43097969
3-ethyl-5-methyl-4-[(2-propan-2-yloxyacetyl)amino]benzenesulfonyl chloride
CID 115949334
N-[2,3,4,5-tetramethyl-6-(pentanoylamino)phenyl]pentanamide
CID 101068763
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
N-(2,6-dichloro-3-methyl-4-sulfamoylphenyl)pentanamide
CID 43246587
3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride
CID 103164416
4-bromo-N-(2,4,6-trimethylphenyl)butanamide
CID 18423533
N-(2-chloro-4-sulfamoylphenyl)pentanamide
CID 43134096
N-(4-methoxy-2,6-dimethylphenyl)butanamide
CID 155118629
3,5-dimethyl-4-(pyridine-2-carbonylamino)benzenesulfonyl chloride
CID 43102261
3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
CID 62907041

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride?
The IUPAC name of 3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride (CID 18070783) is 3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride is CCCCC(=O)Nc1c(C)cc(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride?
The InChIKey is BKMBPPNTUVQAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-4-5-6-12(16)15-13-9(2)7-11(8-10(13)3)19(14,17)18/h7-8H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride?
3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride has a molecular weight of 303.81 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride is sourced from PubChem (CID 18070783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).