3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide

C23H29NO5S — CID 157390492

IUPAC3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide
SMILESCCc1ccc(NS(=O)(=O)c2ccc(O)c(C(C)=O)c2)c(CCC(O)C2CCC2)c1
InChIInChI=1S/C23H29NO5S/c1-3-16-7-10-21(18(13-16)8-11-22(26)17-5-4-6-17)24-30(28,29)19-9-12-23(27)20(14-19)15(2)25/h7,9-10,12-14,17,22,24,26-27H,3-6,8,11H2,1-2H3
InChIKeyJVIPGRQAQYXGTE-UHFFFAOYSA-N
MW431.55 g/mol
LogP4.05
Rot. Bonds9

About 3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide

3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide (PubChem CID 157390492) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is 3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide
PubChem CID157390492
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide
SMILESCCc1ccc(NS(=O)(=O)c2ccc(O)c(C(C)=O)c2)c(CCC(O)C2CCC2)c1
InChIInChI=1S/C23H29NO5S/c1-3-16-7-10-21(18(13-16)8-11-22(26)17-5-4-6-17)24-30(28,29)19-9-12-23(27)20(14-19)15(2)25/h7,9-10,12-14,17,22,24,26-27H,3-6,8,11H2,1-2H3
InChIKeyJVIPGRQAQYXGTE-UHFFFAOYSA-N
XLogP4.05
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-N-[2-(3-cyclopropyl-3-hydroxypropyl)-4,6-dimethylphenyl]-4-hydroxybenzenesulfonamide
CID 158675925
methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate
CID 138518617
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
3-(2-amino-5-ethylphenyl)-1-cyclopropylpropan-1-ol
CID 146650437
6-acetyl-N-[4-ethyl-2-(3-hydroxypentyl)phenyl]-5-(oxan-4-ylmethoxy)pyridine-2-sulfonamide
CID 161138339
N-(3-cyclopropyl-3-hydroxypropyl)-4-propylbenzenesulfonamide
CID 71787498
1-[5-[[(2S,3R)-6-ethyl-3-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-hydroxyphenyl]ethanone
CID 159466462
1-[5-[(6-ethyl-2,4-dimethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxyphenyl]ethanone
CID 158563770
2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114828
1-(5-ethyl-2-hydroxybenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide
CID 154835571
2-[(3-chlorophenyl)sulfonylamino]-5-ethylbenzoic acid
CID 11724797
5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 2133735

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide?
The IUPAC name of 3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide (CID 157390492) is 3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide is CCc1ccc(NS(=O)(=O)c2ccc(O)c(C(C)=O)c2)c(CCC(O)C2CCC2)c1.
What is the InChIKey of 3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide?
The InChIKey is JVIPGRQAQYXGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-3-16-7-10-21(18(13-16)8-11-22(26)17-5-4-6-17)24-30(28,29)19-9-12-23(27)20(14-19)15(2)25/h7,9-10,12-14,17,22,24,26-27H,3-6,8,11H2,1-2H3.
What are the key properties of 3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide?
3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide has a molecular weight of 431.55 g/mol, XLogP of 4.05, 9 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-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide is sourced from PubChem (CID 157390492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).