4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride

C13H15Cl2NO4S — CID 65396604

IUPAC4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC1CCCOC1)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NO4S/c14-12-4-3-10(21(15,18)19)6-11(12)13(17)16-7-9-2-1-5-20-8-9/h3-4,6,9H,1-2,5,7-8H2,(H,16,17)
InChIKeyYEKWHFQRRSYTKS-UHFFFAOYSA-N
MW352.24 g/mol
LogP2.42
Rot. Bonds4

About 4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride

4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65396604) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is 4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
PubChem CID65396604
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC1CCCOC1)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NO4S/c14-12-4-3-10(21(15,18)19)6-11(12)13(17)16-7-9-2-1-5-20-8-9/h3-4,6,9H,1-2,5,7-8H2,(H,16,17)
InChIKeyYEKWHFQRRSYTKS-UHFFFAOYSA-N
XLogP2.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(cyclohexylmethylcarbamoyl)benzenesulfonyl chloride
CID 65371129
4-amino-2-chloro-N-(oxan-3-ylmethyl)benzamide
CID 61140038
4-chloro-3-[2-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 65372937
2-amino-5-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide
CID 114922848
5-bromo-2-chloro-N-(oxolan-3-ylmethyl)benzamide
CID 47179450
2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide
CID 47298877
2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65397219
4-amino-2-chloro-N-(oxolan-3-ylmethyl)benzamide
CID 61112400
2-chloro-N-methyl-5-(oxan-3-ylmethylamino)benzamide
CID 63740745
2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide
CID 115931070
4-chloro-3-(cyclopentylcarbamoyl)benzenesulfonyl chloride
CID 65368103
2-bromo-3-methyl-N-(oxan-3-ylmethyl)benzamide
CID 113338886

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride (CID 65396604) is 4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride is O=C(NCC1CCCOC1)c1cc(S(=O)(=O)Cl)ccc1Cl.
What is the InChIKey of 4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is YEKWHFQRRSYTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c14-12-4-3-10(21(15,18)19)6-11(12)13(17)16-7-9-2-1-5-20-8-9/h3-4,6,9H,1-2,5,7-8H2,(H,16,17).
What are the key properties of 4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 352.24 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65396604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).