3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide

C22H27NO5S — CID 158675925

IUPAC3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide
SMILESCC(=O)c1cc(S(=O)(=O)Nc2c(C)cc(C)cc2CCC(O)C2CC2)ccc1O
InChIInChI=1S/C22H27NO5S/c1-13-10-14(2)22(17(11-13)6-8-20(25)16-4-5-16)23-29(27,28)18-7-9-21(26)19(12-18)15(3)24/h7,9-12,16,20,23,25-26H,4-6,8H2,1-3H3
InChIKeyZXUVQEKJEPBALE-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.72
Rot. Bonds8

About 3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide

3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide (PubChem CID 158675925) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide
PubChem CID158675925
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide
SMILESCC(=O)c1cc(S(=O)(=O)Nc2c(C)cc(C)cc2CCC(O)C2CC2)ccc1O
InChIInChI=1S/C22H27NO5S/c1-13-10-14(2)22(17(11-13)6-8-20(25)16-4-5-16)23-29(27,28)18-7-9-21(26)19(12-18)15(3)24/h7,9-12,16,20,23,25-26H,4-6,8H2,1-3H3
InChIKeyZXUVQEKJEPBALE-UHFFFAOYSA-N
XLogP3.72
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide
CID 157390492
1-cyclopropyl-3-(2,4,5-trimethylphenyl)propan-1-ol
CID 64990273
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740
5-(2-cyclopropylpropylsulfamoyl)-2-methylbenzoic acid
CID 115591314
N-(3-cyclopropyl-3-hydroxypropyl)-4-propylbenzenesulfonamide
CID 71787498
3-acetyl-N-[2-[(3R)-3-cyclopropyl-3-hydroxypropyl]-4-ethylphenyl]-4-hydroxybenzenesulfonamide;3-acetyl-4-hydroxybenzenesulfonyl chloride;(1R)-3-(2-amino-5-ethylphenyl)-1-cyclopropylpropan-1-ol;1-[5-[[(2S)-2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-hydroxyphenyl]ethanone;1-[5-[[(2S)-2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;methane;oxan-4-ylmethyl 4-methylbenzenesulfonate;oxolane
CID 159655748
4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 21367610
4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550690
5-[[4-(1-cyclohexylethyl)phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 118202362
N-(4-fluorophenyl)-4-methyl-3-[3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 43017866
N-(cyclopropylmethyl)-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 24670405
N-(4-bromo-2-hydroxy-6-methylphenyl)-4-methylbenzenesulfonamide
CID 169370170

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide?
The IUPAC name of 3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide (CID 158675925) is 3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide is CC(=O)c1cc(S(=O)(=O)Nc2c(C)cc(C)cc2CCC(O)C2CC2)ccc1O.
What is the InChIKey of 3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide?
The InChIKey is ZXUVQEKJEPBALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-13-10-14(2)22(17(11-13)6-8-20(25)16-4-5-16)23-29(27,28)18-7-9-21(26)19(12-18)15(3)24/h7,9-12,16,20,23,25-26H,4-6,8H2,1-3H3.
What are the key properties of 3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide?
3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide is sourced from PubChem (CID 158675925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).