3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride

C13H17Cl2NO3S — CID 65370239

IUPAC3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(C)C(C)NC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17Cl2NO3S/c1-4-8(2)9(3)16-13(17)10-5-11(14)7-12(6-10)20(15,18)19/h5-9H,4H2,1-3H3,(H,16,17)
InChIKeyYATFJKUHEOPSFS-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.43
Rot. Bonds5

About 3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride

3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65370239) has the molecular formula C13H17Cl2NO3S and a molecular weight of 338.26 g/mol. Its IUPAC name is 3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65370239
Molecular FormulaC13H17Cl2NO3S
Molecular Weight338.26 g/mol
Exact Mass337.03
IUPAC Name3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(C)C(C)NC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17Cl2NO3S/c1-4-8(2)9(3)16-13(17)10-5-11(14)7-12(6-10)20(15,18)19/h5-9H,4H2,1-3H3,(H,16,17)
InChIKeyYATFJKUHEOPSFS-UHFFFAOYSA-N
XLogP3.43
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-(1-methoxypropan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368353
2-fluoro-3-methyl-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65370425
4-amino-3,5-dichloro-N-(3-methylpentan-2-yl)benzamide
CID 82833286
2-methyl-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65370050
3,5-diamino-N-(3-methylpentan-2-yl)benzamide
CID 54950045
3-chloro-4-methyl-N-(3-methylpentan-2-yl)-5-sulfamoylbenzamide
CID 65388795
3-chloro-4-iodo-N-(3-methylpentan-2-yl)benzamide
CID 103221997
3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 113470451
3-(diethylsulfamoyl)-N-(3-methylpentan-2-yl)benzamide
CID 60579922
3-bromo-5-methyl-N-(3-methylpentan-2-yl)benzamide
CID 104852533
2-bromo-4-chloro-N-(3-methylpentan-2-yl)benzamide
CID 103764241
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-chloro-5-methylsulfonylbenzamide
CID 152625962

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride (CID 65370239) is 3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride is CCC(C)C(C)NC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is YATFJKUHEOPSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3S/c1-4-8(2)9(3)16-13(17)10-5-11(14)7-12(6-10)20(15,18)19/h5-9H,4H2,1-3H3,(H,16,17).
What are the key properties of 3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride?
3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 338.26 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65370239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).