4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide

C27H30ClNO4S — CID 19219251

IUPAC4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide
SMILESCc1ccc(S(=O)(=O)N(C(=O)CCCOc2cc(C)c(Cl)c(C)c2)c2cccc(C)c2C)cc1
InChIInChI=1S/C27H30ClNO4S/c1-18-11-13-24(14-12-18)34(31,32)29(25-9-6-8-19(2)22(25)5)26(30)10-7-15-33-23-16-20(3)27(28)21(4)17-23/h6,8-9,11-14,16-17H,7,10,15H2,1-5H3
InChIKeyHANOLQAPTYYFEC-UHFFFAOYSA-N
MW500.06 g/mol
LogP6.46
Rot. Bonds8

About 4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide

4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide (PubChem CID 19219251) has the molecular formula C27H30ClNO4S and a molecular weight of 500.06 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide
PubChem CID19219251
Molecular FormulaC27H30ClNO4S
Molecular Weight500.06 g/mol
Exact Mass499.16
IUPAC Name4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide
SMILESCc1ccc(S(=O)(=O)N(C(=O)CCCOc2cc(C)c(Cl)c(C)c2)c2cccc(C)c2C)cc1
InChIInChI=1S/C27H30ClNO4S/c1-18-11-13-24(14-12-18)34(31,32)29(25-9-6-8-19(2)22(25)5)26(30)10-7-15-33-23-16-20(3)27(28)21(4)17-23/h6,8-9,11-14,16-17H,7,10,15H2,1-5H3
InChIKeyHANOLQAPTYYFEC-UHFFFAOYSA-N
XLogP6.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.06
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-phenoxybutanamide
CID 19218618
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide
CID 19218726
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-(3-methylphenoxy)butanamide
CID 19218729
2-(2,6-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 19217830
N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide
CID 19219241
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-phenoxybutanamide
CID 19218621
N-(2,3-dimethylphenyl)-3,3-dimethyl-N-(4-methylphenyl)sulfonylbutanamide
CID 19219319
4-(4-methylphenoxy)-N-(4-methylphenyl)sulfonyl-N-phenylbutanamide
CID 19218749
N-(4-ethoxyphenyl)-4-(3-methylphenoxy)-N-(4-methylphenyl)sulfonylbutanamide
CID 19218720
N-(4-chlorophenyl)sulfonyl-4-(2,4-dichlorophenoxy)-N-(2,5-dimethylphenyl)butanamide
CID 19218656
N-(benzenesulfonyl)-2-(3-bromophenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 19218031
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)pentanamide
CID 19210421

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide?
The IUPAC name of 4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide (CID 19219251) is 4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide?
The canonical SMILES for 4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide is Cc1ccc(S(=O)(=O)N(C(=O)CCCOc2cc(C)c(Cl)c(C)c2)c2cccc(C)c2C)cc1.
What is the InChIKey of 4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide?
The InChIKey is HANOLQAPTYYFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO4S/c1-18-11-13-24(14-12-18)34(31,32)29(25-9-6-8-19(2)22(25)5)26(30)10-7-15-33-23-16-20(3)27(28)21(4)17-23/h6,8-9,11-14,16-17H,7,10,15H2,1-5H3.
What are the key properties of 4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide?
4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide has a molecular weight of 500.06 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide is sourced from PubChem (CID 19219251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).