3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide

C13H19FN2O3S — CID 62527592

IUPAC3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NC2(CO)CCCCC2)ccc1F
InChIInChI=1S/C13H19FN2O3S/c14-11-5-4-10(8-12(11)15)20(18,19)16-13(9-17)6-2-1-3-7-13/h4-5,8,16-17H,1-3,6-7,9,15H2
InChIKeyIKSSTVWBWXDWHU-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.38
Rot. Bonds4

About 3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide

3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide (PubChem CID 62527592) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
PubChem CID62527592
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NC2(CO)CCCCC2)ccc1F
InChIInChI=1S/C13H19FN2O3S/c14-11-5-4-10(8-12(11)15)20(18,19)16-13(9-17)6-2-1-3-7-13/h4-5,8,16-17H,1-3,6-7,9,15H2
InChIKeyIKSSTVWBWXDWHU-UHFFFAOYSA-N
XLogP1.38
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.38
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

4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 62519723
4-amino-3-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 82845931
3-amino-4-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65103398
3,5-dichloro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 62521842
4-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]benzamide
CID 62522485
2,3,4-trifluoro-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 62521074
2-chloro-5-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]benzoic acid
CID 62518568
3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 62524113
3-amino-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62525698
4-(bromomethyl)-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 65481622
4-ethyl-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 55082213
2-fluoro-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 21078665

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide (CID 62527592) is 3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide is Nc1cc(S(=O)(=O)NC2(CO)CCCCC2)ccc1F.
What is the InChIKey of 3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The InChIKey is IKSSTVWBWXDWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c14-11-5-4-10(8-12(11)15)20(18,19)16-13(9-17)6-2-1-3-7-13/h4-5,8,16-17H,1-3,6-7,9,15H2.
What are the key properties of 3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide has a molecular weight of 302.37 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 62527592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).