N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

C21H21NO6S2 — CID 177149474

IUPACN-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc(O)c(CO)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21NO6S2/c1-15-3-8-19(9-4-15)29(25,26)22(18-7-12-21(24)17(13-18)14-23)30(27,28)20-10-5-16(2)6-11-20/h3-13,23-24H,14H2,1-2H3
InChIKeyNRHZQRNMDDIMAK-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.09
Rot. Bonds6

About N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 177149474) has the molecular formula C21H21NO6S2 and a molecular weight of 447.53 g/mol. Its IUPAC name is N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID177149474
Molecular FormulaC21H21NO6S2
Molecular Weight447.53 g/mol
Exact Mass447.08
IUPAC NameN-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc(O)c(CO)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21NO6S2/c1-15-3-8-19(9-4-15)29(25,26)22(18-7-12-21(24)17(13-18)14-23)30(27,28)20-10-5-16(2)6-11-20/h3-13,23-24H,14H2,1-2H3
InChIKeyNRHZQRNMDDIMAK-UHFFFAOYSA-N
XLogP3.09
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-hydroxy-3,5-dimethylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 13437572
N-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 67934363
4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149610
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol
CID 23082148
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
N-[(2,4-difluorophenyl)methyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 46152473
N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149604
1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
CID 91209973
N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149570
N-ethyl-N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 14196335

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 177149474) is N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccc(O)c(CO)c2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is NRHZQRNMDDIMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S2/c1-15-3-8-19(9-4-15)29(25,26)22(18-7-12-21(24)17(13-18)14-23)30(27,28)20-10-5-16(2)6-11-20/h3-13,23-24H,14H2,1-2H3.
What are the key properties of N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 447.53 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 177149474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).