5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

C12H16ClFN2O3S — CID 61431701

IUPAC5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCO1)S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O3S/c1-16(7-9-3-2-4-19-9)20(17,18)11-6-8(15)5-10(13)12(11)14/h5-6,9H,2-4,7,15H2,1H3
InChIKeyJNAYXQOKDZOBCL-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.86
Rot. Bonds4

About 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 61431701) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID61431701
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCO1)S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O3S/c1-16(7-9-3-2-4-19-9)20(17,18)11-6-8(15)5-10(13)12(11)14/h5-6,9H,2-4,7,15H2,1H3
InChIKeyJNAYXQOKDZOBCL-UHFFFAOYSA-N
XLogP1.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-4-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 43256821
3-Chloro-4-fluoro-5-morpholin-4-ylsulfonylaniline
CID 43256882
5-amino-3-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 43256953
3-Chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline
CID 43257068
3-Chloro-4-fluoro-5-(2-methylmorpholin-4-yl)sulfonylaniline
CID 43257110
5-amino-3-chloro-2-fluoro-N,N-dipropylbenzenesulfonamide
CID 43257210
5-amino-3-chloro-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43257243
5-amino-3-chloro-2-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 43257747
5-amino-3-chloro-N-(3-ethoxypropyl)-2-fluorobenzenesulfonamide
CID 43257901
5-amino-N-butyl-3-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 43258015
5-amino-N-butyl-3-chloro-N-ethyl-2-fluorobenzenesulfonamide
CID 43258029
5-amino-3-chloro-2-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 43258188

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 61431701) is 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is CN(CC1CCCO1)S(=O)(=O)c1cc(N)cc(Cl)c1F.
What is the InChIKey of 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is JNAYXQOKDZOBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c1-16(7-9-3-2-4-19-9)20(17,18)11-6-8(15)5-10(13)12(11)14/h5-6,9H,2-4,7,15H2,1H3.
What are the key properties of 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 322.79 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 61431701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).