N-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide

C23H28N4O4S — CID 55596636

IUPACN-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESO=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CCCCCC4)cc3)cc2)CCN1
InChIInChI=1S/C23H28N4O4S/c28-22-17-27(16-13-24-22)32(30,31)21-11-5-18(6-12-21)23(29)25-19-7-9-20(10-8-19)26-14-3-1-2-4-15-26/h5-12H,1-4,13-17H2,(H,24,28)(H,25,29)
InChIKeyYINZAOVOOUNZMP-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.44
Rot. Bonds5

About N-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 55596636) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID55596636
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESO=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CCCCCC4)cc3)cc2)CCN1
InChIInChI=1S/C23H28N4O4S/c28-22-17-27(16-13-24-22)32(30,31)21-11-5-18(6-12-21)23(29)25-19-7-9-20(10-8-19)26-14-3-1-2-4-15-26/h5-12H,1-4,13-17H2,(H,24,28)(H,25,29)
InChIKeyYINZAOVOOUNZMP-UHFFFAOYSA-N
XLogP2.44
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 31856760
N-(4-anilinophenyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 31983039
N-(2,3-dihydro-1H-inden-5-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 31898842
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46468044
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-(4-piperidin-1-ylphenyl)-4-sulfamoylbenzamide
CID 26654878
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 41170655
N-(4-morpholin-4-ylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385825
N-[4-(4-methylpiperidin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9033710
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 55596636) is N-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide is O=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CCCCCC4)cc3)cc2)CCN1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is YINZAOVOOUNZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c28-22-17-27(16-13-24-22)32(30,31)21-11-5-18(6-12-21)23(29)25-19-7-9-20(10-8-19)26-14-3-1-2-4-15-26/h5-12H,1-4,13-17H2,(H,24,28)(H,25,29).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 456.57 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 55596636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).