N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

C18H15ClN4O4S — CID 30785907

IUPACN-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESN#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1Cl
InChIInChI=1S/C18H15ClN4O4S/c19-16-9-14(5-4-13(16)10-20)22-18(25)12-2-1-3-15(8-12)28(26,27)23-7-6-21-17(24)11-23/h1-5,8-9H,6-7,11H2,(H,21,24)(H,22,25)
InChIKeyHSPDJZMLLWSBIC-UHFFFAOYSA-N
MW418.86 g/mol
LogP1.58
Rot. Bonds4

About N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 30785907) has the molecular formula C18H15ClN4O4S and a molecular weight of 418.86 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID30785907
Molecular FormulaC18H15ClN4O4S
Molecular Weight418.86 g/mol
Exact Mass418.05
IUPAC NameN-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESN#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1Cl
InChIInChI=1S/C18H15ClN4O4S/c19-16-9-14(5-4-13(16)10-20)22-18(25)12-2-1-3-15(8-12)28(26,27)23-7-6-21-17(24)11-23/h1-5,8-9H,6-7,11H2,(H,21,24)(H,22,25)
InChIKeyHSPDJZMLLWSBIC-UHFFFAOYSA-N
XLogP1.58
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55661860
N-(2-chloro-4-fluorophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55559777
N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46604362
4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide
CID 8923382
N-(2,4-difluorophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55559568
N-[2-(dimethylsulfamoyl)phenyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55985734
N-(4-chlorophenyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 31856760
N-(3-methyl-2-pyridinyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 25332424
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
(2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 134062109
N-(3-cyanophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 3876416
3-(butylsulfamoyl)-N-(3-chloro-4-cyanophenyl)benzamide
CID 17226748

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 30785907) is N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is HSPDJZMLLWSBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4S/c19-16-9-14(5-4-13(16)10-20)22-18(25)12-2-1-3-15(8-12)28(26,27)23-7-6-21-17(24)11-23/h1-5,8-9H,6-7,11H2,(H,21,24)(H,22,25).
What are the key properties of N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 418.86 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 30785907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).