4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide

C14H21FN2O3S — CID 62527790

IUPAC4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide
SMILESCC1CCC(CO)(NS(=O)(=O)c2ccc(N)cc2F)CC1
InChIInChI=1S/C14H21FN2O3S/c1-10-4-6-14(9-18,7-5-10)17-21(19,20)13-3-2-11(16)8-12(13)15/h2-3,8,10,17-18H,4-7,9,16H2,1H3
InChIKeyOXAPROAORLCKCC-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.63
Rot. Bonds4

About 4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide

4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide (PubChem CID 62527790) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide
PubChem CID62527790
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide
SMILESCC1CCC(CO)(NS(=O)(=O)c2ccc(N)cc2F)CC1
InChIInChI=1S/C14H21FN2O3S/c1-10-4-6-14(9-18,7-5-10)17-21(19,20)13-3-2-11(16)8-12(13)15/h2-3,8,10,17-18H,4-7,9,16H2,1H3
InChIKeyOXAPROAORLCKCC-UHFFFAOYSA-N
XLogP1.63
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide?
The IUPAC name of 4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide (CID 62527790) is 4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide is CC1CCC(CO)(NS(=O)(=O)c2ccc(N)cc2F)CC1.
What is the InChIKey of 4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide?
The InChIKey is OXAPROAORLCKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-10-4-6-14(9-18,7-5-10)17-21(19,20)13-3-2-11(16)8-12(13)15/h2-3,8,10,17-18H,4-7,9,16H2,1H3.
What are the key properties of 4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide?
4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide has a molecular weight of 316.40 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide is sourced from PubChem (CID 62527790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).