4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide

C17H21NO3S — CID 1232489

IUPAC4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(CO)c2)cc1
InChIInChI=1S/C17H21NO3S/c1-17(2,3)14-7-9-16(10-8-14)22(20,21)18-15-6-4-5-13(11-15)12-19/h4-11,18-19H,12H2,1-3H3
InChIKeySBXQJTHVCJAOBF-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.28
Rot. Bonds4

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

4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide (PubChem CID 1232489) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
PubChem CID1232489
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(CO)c2)cc1
InChIInChI=1S/C17H21NO3S/c1-17(2,3)14-7-9-16(10-8-14)22(20,21)18-15-6-4-5-13(11-15)12-19/h4-11,18-19H,12H2,1-3H3
InChIKeySBXQJTHVCJAOBF-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 44237404
4-[4-[(3-Aminophenyl)-hydroxymethyl]phenyl]benzenesulfonamide
CID 156010186
4-[4-[(2-Aminophenyl)-hydroxymethyl]phenyl]benzenesulfonamide
CID 156019990
4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide
CID 990958
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide (CID 1232489) is 4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(CO)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide?
The InChIKey is SBXQJTHVCJAOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-17(2,3)14-7-9-16(10-8-14)22(20,21)18-15-6-4-5-13(11-15)12-19/h4-11,18-19H,12H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide has a molecular weight of 319.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 1232489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).