4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile

C25H24N4O4S — CID 55719201

IUPAC4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc(Nc2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C25H24N4O4S/c1-33-21-10-8-20(9-11-21)27-24-5-3-2-4-23(24)25(30)28-14-16-29(17-15-28)34(31,32)22-12-6-19(18-26)7-13-22/h2-13,27H,14-17H2,1H3
InChIKeyMKKROWPOTJXPOK-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.46
Rot. Bonds6

About 4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 55719201) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID55719201
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc(Nc2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C25H24N4O4S/c1-33-21-10-8-20(9-11-21)27-24-5-3-2-4-23(24)25(30)28-14-16-29(17-15-28)34(31,32)22-12-6-19(18-26)7-13-22/h2-13,27H,14-17H2,1H3
InChIKeyMKKROWPOTJXPOK-UHFFFAOYSA-N
XLogP3.46
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
N-(4-methoxyphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6470039
4-(4-methoxyphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 110637834
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 7809130
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 26868880
1-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 52612933
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]aniline
CID 86099382
3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567472
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone
CID 119635753
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyanilino)phenyl]methanone;hydrochloride
CID 119517512

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 55719201) is 4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile is COc1ccc(Nc2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is MKKROWPOTJXPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-33-21-10-8-20(9-11-21)27-24-5-3-2-4-23(24)25(30)28-14-16-29(17-15-28)34(31,32)22-12-6-19(18-26)7-13-22/h2-13,27H,14-17H2,1H3.
What are the key properties of 4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 476.56 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 55719201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).