N-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide

C22H24N2O5S2 — CID 144649563

IUPACN-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(CO)ccc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H24N2O5S2/c1-15-4-8-19(9-5-15)30(26,27)24-22-13-18(14-25)7-11-21(22)23-31(28,29)20-10-6-16(2)17(3)12-20/h4-13,23-25H,14H2,1-3H3
InChIKeyFPNAIXAQHPAROT-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.71
Rot. Bonds7

About N-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide

N-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 144649563) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide
PubChem CID144649563
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC NameN-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(CO)ccc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H24N2O5S2/c1-15-4-8-19(9-5-15)30(26,27)24-22-13-18(14-25)7-11-21(22)23-31(28,29)20-10-6-16(2)17(3)12-20/h4-13,23-25H,14H2,1-3H3
InChIKeyFPNAIXAQHPAROT-UHFFFAOYSA-N
XLogP3.71
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
N-(2-hydroxy-4-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 43384594
2-hydroxy-N-[5-(hydroxymethyl)-2-methylphenyl]-5-methylbenzenesulfonamide
CID 56794472
N-(2-hydroxy-5-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 60918497
4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382
N-[2-methoxy-4-[[3-methoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 1101866
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[5-(hydroxymethyl)-2-methylphenyl]benzamide
CID 22646331
N-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylbenzenesulfonamide
CID 63311640
3-chloro-N-[2-(hydroxymethyl)-4-methylphenyl]-4-methylbenzenesulfonamide
CID 74225912
N-[2-[(4-chlorophenyl)sulfonylamino]-4-methylphenyl]-4-methylbenzenesulfonamide
CID 2796859
N-[4-(aminomethyl)-2-methoxyphenyl]-4-methylbenzenesulfonamide
CID 104847775
N-[5-(hydroxymethyl)-2-pyridinyl]-4-methylbenzenesulfonamide
CID 82343399

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide (CID 144649563) is N-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(CO)ccc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is FPNAIXAQHPAROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-15-4-8-19(9-5-15)30(26,27)24-22-13-18(14-25)7-11-21(22)23-31(28,29)20-10-6-16(2)17(3)12-20/h4-13,23-25H,14H2,1-3H3.
What are the key properties of N-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide?
N-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 460.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 144649563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).