4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide

C24H31N3O5S — CID 55904628

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide
SMILESCCCOc1ccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C24H31N3O5S/c1-3-17-32-20-9-10-22(19(2)18-20)25-23(28)11-12-24(29)26-13-15-27(16-14-26)33(30,31)21-7-5-4-6-8-21/h4-10,18H,3,11-17H2,1-2H3,(H,25,28)
InChIKeyJBIWZPHVDQWBDQ-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.04
Rot. Bonds9

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide (PubChem CID 55904628) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide
PubChem CID55904628
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide
SMILESCCCOc1ccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C24H31N3O5S/c1-3-17-32-20-9-10-22(19(2)18-20)25-23(28)11-12-24(29)26-13-15-27(16-14-26)33(30,31)21-7-5-4-6-8-21/h4-10,18H,3,11-17H2,1-2H3,(H,25,28)
InChIKeyJBIWZPHVDQWBDQ-UHFFFAOYSA-N
XLogP3.04
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide
CID 30236607
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 26589786
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one
CID 4741575
N-(2-methyl-4-propoxyphenyl)-3-[(2-phenylacetyl)amino]propanamide
CID 55904755
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3,4-dichlorophenyl)-4-oxobutanamide
CID 26577423
(2-methyl-4-propoxyphenyl)carbamic acid
CID 118108315
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide
CID 55508158
N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 4965003
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-4-butoxybenzamide
CID 27510251
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 38258813

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide (CID 55904628) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide is CCCOc1ccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide?
The InChIKey is JBIWZPHVDQWBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-3-17-32-20-9-10-22(19(2)18-20)25-23(28)11-12-24(29)26-13-15-27(16-14-26)33(30,31)21-7-5-4-6-8-21/h4-10,18H,3,11-17H2,1-2H3,(H,25,28).
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide?
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide has a molecular weight of 473.60 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 55904628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).