N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide

C25H27NO4S — CID 19218726

IUPACN-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)N(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H27NO4S/c1-19-10-7-12-22(18-19)30-17-9-16-25(27)26(24-15-8-11-20(2)21(24)3)31(28,29)23-13-5-4-6-14-23/h4-8,10-15,18H,9,16-17H2,1-3H3
InChIKeyHQSIAOGRNUAECO-UHFFFAOYSA-N
MW437.56 g/mol
LogP5.19
Rot. Bonds8

About N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide

N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide (PubChem CID 19218726) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide
PubChem CID19218726
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC NameN-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)N(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H27NO4S/c1-19-10-7-12-22(18-19)30-17-9-16-25(27)26(24-15-8-11-20(2)21(24)3)31(28,29)23-13-5-4-6-14-23/h4-8,10-15,18H,9,16-17H2,1-3H3
InChIKeyHQSIAOGRNUAECO-UHFFFAOYSA-N
XLogP5.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.19
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
4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide
CID 19219251
N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide
CID 19218723
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-(3-methylphenoxy)butanamide
CID 19218729
N-(benzenesulfonyl)-2-(3-bromophenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 19218031
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3-phenylpropanamide
CID 19210498
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-phenoxybutanamide
CID 19218621
N-(4-ethoxyphenyl)-4-(3-methylphenoxy)-N-(4-methylphenyl)sulfonylbutanamide
CID 19218720
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3-methylbenzamide
CID 19210967
4-(4-methylphenoxy)-N-(4-methylphenyl)sulfonyl-N-phenylbutanamide
CID 19218749
2-(2,6-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 19217830
N,N-bis(2-hydroxyethyl)-4-(3-methylphenoxy)butanamide
CID 60653323

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide?
The IUPAC name of N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide (CID 19218726) is N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide?
The canonical SMILES for N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide is Cc1cccc(OCCCC(=O)N(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide?
The InChIKey is HQSIAOGRNUAECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-19-10-7-12-22(18-19)30-17-9-16-25(27)26(24-15-8-11-20(2)21(24)3)31(28,29)23-13-5-4-6-14-23/h4-8,10-15,18H,9,16-17H2,1-3H3.
What are the key properties of N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide?
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide has a molecular weight of 437.56 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide is sourced from PubChem (CID 19218726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).