4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide

C25H34N4O4S — CID 55632599

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide
SMILESCCN(CC)Cc1cccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C25H34N4O4S/c1-3-27(4-2)20-21-9-8-10-22(19-21)26-24(30)13-14-25(31)28-15-17-29(18-16-28)34(32,33)23-11-6-5-7-12-23/h5-12,19H,3-4,13-18,20H2,1-2H3,(H,26,30)
InChIKeyUVCJBAQOJGWYPH-UHFFFAOYSA-N
MW486.64 g/mol
LogP2.78
Rot. Bonds10

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide (PubChem CID 55632599) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide
PubChem CID55632599
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide
SMILESCCN(CC)Cc1cccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C25H34N4O4S/c1-3-27(4-2)20-21-9-8-10-22(19-21)26-24(30)13-14-25(31)28-15-17-29(18-16-28)34(32,33)23-11-6-5-7-12-23/h5-12,19H,3-4,13-18,20H2,1-2H3,(H,26,30)
InChIKeyUVCJBAQOJGWYPH-UHFFFAOYSA-N
XLogP2.78
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-[3-(diethylaminomethyl)phenyl]piperidine-4-carboxamide
CID 43073815
3-[benzyl(ethyl)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 112807048
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3,4-dichlorophenyl)-4-oxobutanamide
CID 26577423
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 38258813
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(2-oxoimidazolidin-1-yl)phenyl]butanamide
CID 55778710
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 9104917
2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 52682337
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide
CID 55508158
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 26589786
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide
CID 8563826
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
2-[benzyl(ethyl)amino]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 8541265

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide (CID 55632599) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide is CCN(CC)Cc1cccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide?
The InChIKey is UVCJBAQOJGWYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-3-27(4-2)20-21-9-8-10-22(19-21)26-24(30)13-14-25(31)28-15-17-29(18-16-28)34(32,33)23-11-6-5-7-12-23/h5-12,19H,3-4,13-18,20H2,1-2H3,(H,26,30).
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide?
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide has a molecular weight of 486.64 g/mol, XLogP of 2.78, 10 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-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 55632599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).