5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

C13H18ClFN2O3S — CID 63727471

IUPAC5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C13H18ClFN2O3S/c1-17(8-9-2-4-20-5-3-9)21(18,19)13-7-12(16)11(15)6-10(13)14/h6-7,9H,2-5,8,16H2,1H3
InChIKeyUFXPVBFNSWIHMO-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.11
Rot. Bonds4

About 5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 63727471) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is 5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID63727471
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C13H18ClFN2O3S/c1-17(8-9-2-4-20-5-3-9)21(18,19)13-7-12(16)11(15)6-10(13)14/h6-7,9H,2-5,8,16H2,1H3
InChIKeyUFXPVBFNSWIHMO-UHFFFAOYSA-N
XLogP2.11
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.11
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

2-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63713361
2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63725917
2-amino-6-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63726437
5-amino-2-chloro-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
CID 61111911
3,4-difluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 91905238
2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63707428
5-bromo-4-chloro-N-methyl-N-(oxan-4-ylmethyl)thiophene-2-sulfonamide
CID 80579973
5-amino-2-chloro-4-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61111716
1-(5-amino-2-chloro-4-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 61110983
2,5-difluoro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 102554956
5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 61114334
5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 61113694

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 63727471) is 5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is CN(CC1CCOCC1)S(=O)(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of 5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is UFXPVBFNSWIHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c1-17(8-9-2-4-20-5-3-9)21(18,19)13-7-12(16)11(15)6-10(13)14/h6-7,9H,2-5,8,16H2,1H3.
What are the key properties of 5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 336.82 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 63727471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).