N-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

C20H16F3NO3S — CID 25097271

IUPACN-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CO)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H16F3NO3S/c21-20(22,23)17-8-4-15(5-9-17)16-6-10-19(11-7-16)28(26,27)24-18-3-1-2-14(12-18)13-25/h1-12,24-25H,13H2
InChIKeyHAKKERBWPNWSAP-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.67
Rot. Bonds5

About N-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

N-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 25097271) has the molecular formula C20H16F3NO3S and a molecular weight of 407.41 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID25097271
Molecular FormulaC20H16F3NO3S
Molecular Weight407.41 g/mol
Exact Mass407.08
IUPAC NameN-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CO)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H16F3NO3S/c21-20(22,23)17-8-4-15(5-9-17)16-6-10-19(11-7-16)28(26,27)24-18-3-1-2-14(12-18)13-25/h1-12,24-25H,13H2
InChIKeyHAKKERBWPNWSAP-UHFFFAOYSA-N
XLogP4.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 25097271) is N-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(CO)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is HAKKERBWPNWSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3S/c21-20(22,23)17-8-4-15(5-9-17)16-6-10-19(11-7-16)28(26,27)24-18-3-1-2-14(12-18)13-25/h1-12,24-25H,13H2.
What are the key properties of N-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 407.41 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 25097271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).