4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide

C14H13ClFNO3S — CID 111444702

IUPAC4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide
SMILESCc1ccc(CO)cc1NS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H13ClFNO3S/c1-9-2-3-10(8-18)6-13(9)17-21(19,20)14-5-4-11(15)7-12(14)16/h2-7,17-18H,8H2,1H3
InChIKeyKQRQEGKKUYCLLQ-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.08
Rot. Bonds4

About 4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide

4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide (PubChem CID 111444702) has the molecular formula C14H13ClFNO3S and a molecular weight of 329.78 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide
PubChem CID111444702
Molecular FormulaC14H13ClFNO3S
Molecular Weight329.78 g/mol
Exact Mass329.03
IUPAC Name4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide
SMILESCc1ccc(CO)cc1NS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H13ClFNO3S/c1-9-2-3-10(8-18)6-13(9)17-21(19,20)14-5-4-11(15)7-12(14)16/h2-7,17-18H,8H2,1H3
InChIKeyKQRQEGKKUYCLLQ-UHFFFAOYSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dichlorophenyl)-2-fluoro-4-(hydroxymethyl)benzenesulfonamide
CID 107380788
4-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]-2-methylbenzenesulfonamide
CID 111444685
2-chloro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide
CID 111444701
N-[3-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylphenyl]acetamide
CID 47062928
5-(aminomethyl)-N-(5-chloro-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 28716515
N-(3-amino-2,4-dimethylphenyl)-4-chloro-2-fluorobenzenesulfonamide
CID 60973193
2-hydroxy-N-[5-(hydroxymethyl)-2-methylphenyl]-5-methylbenzenesulfonamide
CID 56794472
4-chloro-2-fluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide
CID 47104375
4-chloro-N-(2,5-dimethylphenyl)-2-methylbenzenesulfonamide
CID 47308842
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[5-(hydroxymethyl)-2-methylphenyl]benzamide
CID 22646331
5-bromo-N-[5-(hydroxymethyl)-2-methylphenyl]-2-methoxybenzenesulfonamide
CID 3825537
5-chloro-N-[5-(hydroxymethyl)-2-methylphenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 5193021

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide (CID 111444702) is 4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide is Cc1ccc(CO)cc1NS(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide?
The InChIKey is KQRQEGKKUYCLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO3S/c1-9-2-3-10(8-18)6-13(9)17-21(19,20)14-5-4-11(15)7-12(14)16/h2-7,17-18H,8H2,1H3.
What are the key properties of 4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide?
4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide has a molecular weight of 329.78 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide is sourced from PubChem (CID 111444702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).