3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide

C13H19ClN2O3S — CID 56889444

IUPAC3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CNCCOC2)cc1Cl
InChIInChI=1S/C13H19ClN2O3S/c1-10-2-3-12(6-13(10)14)20(17,18)16-8-11-7-15-4-5-19-9-11/h2-3,6,11,15-16H,4-5,7-9H2,1H3
InChIKeyASVDKNKRVHFEJU-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.16
Rot. Bonds4

About 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide

3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide (PubChem CID 56889444) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
PubChem CID56889444
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CNCCOC2)cc1Cl
InChIInChI=1S/C13H19ClN2O3S/c1-10-2-3-12(6-13(10)14)20(17,18)16-8-11-7-15-4-5-19-9-11/h2-3,6,11,15-16H,4-5,7-9H2,1H3
InChIKeyASVDKNKRVHFEJU-UHFFFAOYSA-N
XLogP1.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide (CID 56889444) is 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2CNCCOC2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide?
The InChIKey is ASVDKNKRVHFEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-10-2-3-12(6-13(10)14)20(17,18)16-8-11-7-15-4-5-19-9-11/h2-3,6,11,15-16H,4-5,7-9H2,1H3.
What are the key properties of 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide?
3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide has a molecular weight of 318.83 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 56889444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).