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

C12H17ClN2O3S — CID 55014501

IUPAC3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2CCCCO2)ccc1Cl
InChIInChI=1S/C12H17ClN2O3S/c13-11-5-4-10(7-12(11)14)19(16,17)15-8-9-3-1-2-6-18-9/h4-5,7,9,15H,1-3,6,8,14H2
InChIKeyUVWGZDJQRIWZCB-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.77
Rot. Bonds4

About 3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide

3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide (PubChem CID 55014501) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide
PubChem CID55014501
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2CCCCO2)ccc1Cl
InChIInChI=1S/C12H17ClN2O3S/c13-11-5-4-10(7-12(11)14)19(16,17)15-8-9-3-1-2-6-18-9/h4-5,7,9,15H,1-3,6,8,14H2
InChIKeyUVWGZDJQRIWZCB-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
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

3-amino-4-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43098597
3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82854404
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
5-amino-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43100522
3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406414
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2939658
2-amino-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 55014409
6-chloro-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-sulfonamide
CID 7124105
4-bromo-2-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406363
N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 20967101
N-(oxan-2-ylmethyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 55013696
2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide
CID 79186393

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide (CID 55014501) is 3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCC2CCCCO2)ccc1Cl.
What is the InChIKey of 3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide?
The InChIKey is UVWGZDJQRIWZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c13-11-5-4-10(7-12(11)14)19(16,17)15-8-9-3-1-2-6-18-9/h4-5,7,9,15H,1-3,6,8,14H2.
What are the key properties of 3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide?
3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide has a molecular weight of 304.80 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 55014501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).