4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide

C26H35N3O4S — CID 55508158

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H35N3O4S/c1-19(2)22-11-8-12-23(20(3)4)26(22)27-24(30)13-14-25(31)28-15-17-29(18-16-28)34(32,33)21-9-6-5-7-10-21/h5-12,19-20H,13-18H2,1-4H3,(H,27,30)
InChIKeyUJSBODLAXLLRQT-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.19
Rot. Bonds8

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide (PubChem CID 55508158) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide
PubChem CID55508158
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H35N3O4S/c1-19(2)22-11-8-12-23(20(3)4)26(22)27-24(30)13-14-25(31)28-15-17-29(18-16-28)34(32,33)21-9-6-5-7-10-21/h5-12,19-20H,13-18H2,1-4H3,(H,27,30)
InChIKeyUJSBODLAXLLRQT-UHFFFAOYSA-N
XLogP4.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 26589786
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24505760
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide
CID 55948679
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide
CID 97332694
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide
CID 97332697
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3,4-dichlorophenyl)-4-oxobutanamide
CID 26577423
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 41170115
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-5-yl)-4-oxobutanamide
CID 3435912
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide
CID 55632599
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
N-[2,6-di(propan-2-yl)phenyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetamide
CID 39010761

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide (CID 55508158) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide?
The InChIKey is UJSBODLAXLLRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-19(2)22-11-8-12-23(20(3)4)26(22)27-24(30)13-14-25(31)28-15-17-29(18-16-28)34(32,33)21-9-6-5-7-10-21/h5-12,19-20H,13-18H2,1-4H3,(H,27,30).
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide?
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide has a molecular weight of 485.65 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 55508158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).