4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide

C21H19F2NO3S — CID 71717422

IUPAC4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(CO)c2C)ccc1-c1ccc(F)cc1F
InChIInChI=1S/C21H19F2NO3S/c1-13-10-17(7-9-18(13)19-8-6-16(22)11-20(19)23)28(26,27)24-21-5-3-4-15(12-25)14(21)2/h3-11,24-25H,12H2,1-2H3
InChIKeyKYRMVXGYVJOWEP-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.54
Rot. Bonds5

About 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide

4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide (PubChem CID 71717422) has the molecular formula C21H19F2NO3S and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide
PubChem CID71717422
Molecular FormulaC21H19F2NO3S
Molecular Weight403.45 g/mol
Exact Mass403.11
IUPAC Name4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(CO)c2C)ccc1-c1ccc(F)cc1F
InChIInChI=1S/C21H19F2NO3S/c1-13-10-17(7-9-18(13)19-8-6-16(22)11-20(19)23)28(26,27)24-21-5-3-4-15(12-25)14(21)2/h3-11,24-25H,12H2,1-2H3
InChIKeyKYRMVXGYVJOWEP-UHFFFAOYSA-N
XLogP4.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(3-Aminophenyl)-hydroxymethyl]phenyl]benzenesulfonamide
CID 156010186
4-[4-[(2-Aminophenyl)-hydroxymethyl]phenyl]benzenesulfonamide
CID 156019990
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
CID 25097035
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)phenyl]-3-methylbenzenesulfonamide
CID 25097265
4-(4-bromophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide
CID 25097268
4-(4-bromo-2-fluorophenyl)-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
CID 25097521
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide
CID 25097525
N-[3,4-bis(hydroxymethyl)phenyl]-4-(2,4-difluorophenyl)benzenesulfonamide
CID 25098083
N-[3,4-bis(hydroxymethyl)phenyl]-4-(4-fluorophenyl)benzenesulfonamide
CID 25098084
4-(4-chloro-2-fluorophenyl)-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
CID 25098085
4-(4-fluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide
CID 25098088
N-[2-[hydroxy(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 4587533

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide (CID 71717422) is 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cccc(CO)c2C)ccc1-c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide?
The InChIKey is KYRMVXGYVJOWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO3S/c1-13-10-17(7-9-18(13)19-8-6-16(22)11-20(19)23)28(26,27)24-21-5-3-4-15(12-25)14(21)2/h3-11,24-25H,12H2,1-2H3.
What are the key properties of 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide?
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide has a molecular weight of 403.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 71717422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).