3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride

C14H20ClNO3S — CID 62118773

IUPAC3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
SMILESCCCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)ccc1C
InChIInChI=1S/C14H20ClNO3S/c1-4-6-11(5-2)16-14(17)13-9-12(20(15,18)19)8-7-10(13)3/h7-9,11H,4-6H2,1-3H3,(H,16,17)
InChIKeyGKPBROKAGJUSIP-UHFFFAOYSA-N
MW317.84 g/mol
LogP3.23
Rot. Bonds6

About 3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride

3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride (PubChem CID 62118773) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
PubChem CID62118773
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
SMILESCCCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)ccc1C
InChIInChI=1S/C14H20ClNO3S/c1-4-6-11(5-2)16-14(17)13-9-12(20(15,18)19)8-7-10(13)3/h7-9,11H,4-6H2,1-3H3,(H,16,17)
InChIKeyGKPBROKAGJUSIP-UHFFFAOYSA-N
XLogP3.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100658
2-methyl-N-pentan-2-yl-5-sulfamoylbenzamide
CID 46522108
3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064834
3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 107100588
5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride
CID 65367186
N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide
CID 103528408
3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368768
4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride
CID 61292327
N-butan-2-yl-2-methyl-5-(methylsulfamoyl)benzamide
CID 42940283
5-(ethylsulfamoyl)-2-methyl-N-propan-2-ylbenzamide
CID 27648413
5-chloro-N-hexan-3-yl-2-(propylamino)benzamide
CID 63498965
5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride
CID 112676753

Frequently Asked Questions

What is the IUPAC name of 3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride (CID 62118773) is 3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride is CCCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)ccc1C.
What is the InChIKey of 3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The InChIKey is GKPBROKAGJUSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-4-6-11(5-2)16-14(17)13-9-12(20(15,18)19)8-7-10(13)3/h7-9,11H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride?
3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride has a molecular weight of 317.84 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 62118773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).