3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide

C13H19FN2O3S — CID 116791950

IUPAC3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCC2(O)CCCC2)cc1F
InChIInChI=1S/C13H19FN2O3S/c1-9-11(14)6-10(7-12(9)15)20(18,19)16-8-13(17)4-2-3-5-13/h6-7,16-17H,2-5,8,15H2,1H3
InChIKeyWDCPKJNUEXKLLQ-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.30
Rot. Bonds4

About 3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide

3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 116791950) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide
PubChem CID116791950
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCC2(O)CCCC2)cc1F
InChIInChI=1S/C13H19FN2O3S/c1-9-11(14)6-10(7-12(9)15)20(18,19)16-8-13(17)4-2-3-5-13/h6-7,16-17H,2-5,8,15H2,1H3
InChIKeyWDCPKJNUEXKLLQ-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
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

3-amino-4-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65103398
3-amino-N-[(1-hydroxycyclohexyl)methyl]-5-methylbenzenesulfonamide
CID 65102883
3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 116792216
3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 116791454
3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159871
5-amino-4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 116530422
3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide
CID 106208467
3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
3-amino-5-fluoro-4-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333363
4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65123279
N-[2-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 116791512
3-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]-N-methylpropanamide
CID 116791774

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide (CID 116791950) is 3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NCC2(O)CCCC2)cc1F.
What is the InChIKey of 3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is WDCPKJNUEXKLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-9-11(14)6-10(7-12(9)15)20(18,19)16-8-13(17)4-2-3-5-13/h6-7,16-17H,2-5,8,15H2,1H3.
What are the key properties of 3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide?
3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 302.37 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 116791950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).