3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide

C23H22ClNO7S — CID 22463227

IUPAC3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide
SMILESCOc1ccc(S(=O)(=O)C(CC(=O)NO)c2cccc(Oc3ccc(Cl)cc3)c2)cc1OC
InChIInChI=1S/C23H22ClNO7S/c1-30-20-11-10-19(13-21(20)31-2)33(28,29)22(14-23(26)25-27)15-4-3-5-18(12-15)32-17-8-6-16(24)7-9-17/h3-13,22,27H,14H2,1-2H3,(H,25,26)
InChIKeyCXCALDMWTCLXEF-UHFFFAOYSA-N
MW491.95 g/mol
LogP4.56
Rot. Bonds9

About 3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide

3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide (PubChem CID 22463227) has the molecular formula C23H22ClNO7S and a molecular weight of 491.95 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide
PubChem CID22463227
Molecular FormulaC23H22ClNO7S
Molecular Weight491.95 g/mol
Exact Mass491.08
IUPAC Name3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide
SMILESCOc1ccc(S(=O)(=O)C(CC(=O)NO)c2cccc(Oc3ccc(Cl)cc3)c2)cc1OC
InChIInChI=1S/C23H22ClNO7S/c1-30-20-11-10-19(13-21(20)31-2)33(28,29)22(14-23(26)25-27)15-4-3-5-18(12-15)32-17-8-6-16(24)7-9-17/h3-13,22,27H,14H2,1-2H3,(H,25,26)
InChIKeyCXCALDMWTCLXEF-UHFFFAOYSA-N
XLogP4.56
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-(4-chlorophenyl)sulfonyl-2-(3-methoxyphenyl)ethyl]azanium
CID 9167400
(2S)-2-(4-chlorophenyl)sulfonyl-2-(3-methoxyphenyl)ethanamine
CID 9167401
(2S)-2-(4-chlorophenyl)sulfonyl-2-(3,4-dimethoxyphenyl)ethanamine
CID 9167712
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(4-phenoxyphenyl)acetamide
CID 43891741
1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene
CID 59750762
N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 41193078
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 92647383
[(2S)-2-(3-chlorophenyl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
CID 9162084
5-[(4-chlorophenyl)sulfonylamino]-3-[3-(4-fluorophenoxy)phenyl]pentanoic acid
CID 67789197
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92647187
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2,6-dimethylphenyl)acetamide
CID 53280087
N-(5-chloro-2-phenoxyphenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126278871

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide?
The IUPAC name of 3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide (CID 22463227) is 3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide?
The canonical SMILES for 3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide is COc1ccc(S(=O)(=O)C(CC(=O)NO)c2cccc(Oc3ccc(Cl)cc3)c2)cc1OC.
What is the InChIKey of 3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide?
The InChIKey is CXCALDMWTCLXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO7S/c1-30-20-11-10-19(13-21(20)31-2)33(28,29)22(14-23(26)25-27)15-4-3-5-18(12-15)32-17-8-6-16(24)7-9-17/h3-13,22,27H,14H2,1-2H3,(H,25,26).
What are the key properties of 3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide?
3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide has a molecular weight of 491.95 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)phenyl]-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxypropanamide is sourced from PubChem (CID 22463227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).