5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide

C13H18ClFN2O3S — CID 106119384

IUPAC5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)NCC2CCCC(O)C2)c1
InChIInChI=1S/C13H18ClFN2O3S/c14-11-5-9(16)6-12(13(11)15)21(19,20)17-7-8-2-1-3-10(18)4-8/h5-6,8,10,17-18H,1-4,7,16H2
InChIKeySIUHDQLVWYSHBG-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.89
Rot. Bonds4

About 5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide

5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide (PubChem CID 106119384) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is 5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
PubChem CID106119384
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)NCC2CCCC(O)C2)c1
InChIInChI=1S/C13H18ClFN2O3S/c14-11-5-9(16)6-12(13(11)15)21(19,20)17-7-8-2-1-3-10(18)4-8/h5-6,8,10,17-18H,1-4,7,16H2
InChIKeySIUHDQLVWYSHBG-UHFFFAOYSA-N
XLogP1.89
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-N-(cyclopentylmethyl)-2-fluorobenzenesulfonamide
CID 43370937
5-amino-3-bromo-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119387
5-amino-2-chloro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119339
3-amino-5-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119347
5-amino-3-chloro-2-fluoro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294823
3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119335
2-amino-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 104859262
5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119438
3,5-dichloro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 103835805
5-amino-3-chloro-N-(3-ethylcyclohexyl)-2-fluorobenzenesulfonamide
CID 64748610
5-chloro-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzenesulfonamide
CID 103835873
2-amino-5-bromo-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119313

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide (CID 106119384) is 5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide is Nc1cc(Cl)c(F)c(S(=O)(=O)NCC2CCCC(O)C2)c1.
What is the InChIKey of 5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide?
The InChIKey is SIUHDQLVWYSHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c14-11-5-9(16)6-12(13(11)15)21(19,20)17-7-8-2-1-3-10(18)4-8/h5-6,8,10,17-18H,1-4,7,16H2.
What are the key properties of 5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide?
5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide has a molecular weight of 336.82 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide is sourced from PubChem (CID 106119384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).