3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide

C23H30N2O6S — CID 4577058

IUPAC3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide
SMILESCCCC(=O)Nc1cc(C(=O)N(C)CC(OC)OC)ccc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30N2O6S/c1-6-7-21(26)24-19-14-17(23(27)25(3)15-22(30-4)31-5)10-13-20(19)32(28,29)18-11-8-16(2)9-12-18/h8-14,22H,6-7,15H2,1-5H3,(H,24,26)
InChIKeyZCDSVZIGXAVFDN-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.26
Rot. Bonds10

About 3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide

3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide (PubChem CID 4577058) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide
PubChem CID4577058
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide
SMILESCCCC(=O)Nc1cc(C(=O)N(C)CC(OC)OC)ccc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30N2O6S/c1-6-7-21(26)24-19-14-17(23(27)25(3)15-22(30-4)31-5)10-13-20(19)32(28,29)18-11-8-16(2)9-12-18/h8-14,22H,6-7,15H2,1-5H3,(H,24,26)
InChIKeyZCDSVZIGXAVFDN-UHFFFAOYSA-N
XLogP3.26
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide?
The IUPAC name of 3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide (CID 4577058) is 3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide is CCCC(=O)Nc1cc(C(=O)N(C)CC(OC)OC)ccc1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide?
The InChIKey is ZCDSVZIGXAVFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-6-7-21(26)24-19-14-17(23(27)25(3)15-22(30-4)31-5)10-13-20(19)32(28,29)18-11-8-16(2)9-12-18/h8-14,22H,6-7,15H2,1-5H3,(H,24,26).
What are the key properties of 3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide?
3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide has a molecular weight of 462.57 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 4577058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).