4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide

C12H17ClN2O3S — CID 63726955

IUPAC4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC2CCOCC2)c(Cl)c1
InChIInChI=1S/C12H17ClN2O3S/c13-11-7-10(14)1-2-12(11)19(16,17)15-8-9-3-5-18-6-4-9/h1-2,7,9,15H,3-6,8,14H2
InChIKeyOEQMKIOKAFXBFV-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.63
Rot. Bonds4

About 4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide

4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 63726955) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID63726955
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC2CCOCC2)c(Cl)c1
InChIInChI=1S/C12H17ClN2O3S/c13-11-7-10(14)1-2-12(11)19(16,17)15-8-9-3-5-18-6-4-9/h1-2,7,9,15H,3-6,8,14H2
InChIKeyOEQMKIOKAFXBFV-UHFFFAOYSA-N
XLogP1.63
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2,6-dichloro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63726263
5-amino-2-chloro-N-(cyclopropylmethyl)benzenesulfonamide
CID 29031468
4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908030
5-amino-2-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 43370966
4-amino-2-bromo-N-(cyclopropylmethyl)benzenesulfonamide
CID 43255757
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313
2,4-difluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110875681
2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63706934
2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63711095
6-amino-5-chloro-N-(oxan-4-ylmethyl)pyridine-3-sulfonamide
CID 64602485
5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 80645574
4-bromo-2-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 46406690

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 63726955) is 4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide is Nc1ccc(S(=O)(=O)NCC2CCOCC2)c(Cl)c1.
What is the InChIKey of 4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is OEQMKIOKAFXBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c13-11-7-10(14)1-2-12(11)19(16,17)15-8-9-3-5-18-6-4-9/h1-2,7,9,15H,3-6,8,14H2.
What are the key properties of 4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide?
4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 304.80 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 63726955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).