N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

C18H18ClN3O4S — CID 46604362

IUPACN-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C18H18ClN3O4S/c1-12-5-6-14(19)10-16(12)21-18(24)13-3-2-4-15(9-13)27(25,26)22-8-7-20-17(23)11-22/h2-6,9-10H,7-8,11H2,1H3,(H,20,23)(H,21,24)
InChIKeyXOEWXJIMQGWXNX-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.02
Rot. Bonds4

About N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 46604362) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID46604362
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC NameN-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C18H18ClN3O4S/c1-12-5-6-14(19)10-16(12)21-18(24)13-3-2-4-15(9-13)27(25,26)22-8-7-20-17(23)11-22/h2-6,9-10H,7-8,11H2,1H3,(H,20,23)(H,21,24)
InChIKeyXOEWXJIMQGWXNX-UHFFFAOYSA-N
XLogP2.02
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-difluorophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55559568
N-(2-chloro-4-fluorophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55559777
N-(3-methyl-2-pyridinyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 25332424
N-[2-(dimethylsulfamoyl)phenyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55985734
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053642
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 30785907
N-(5-chloro-2-methylphenyl)-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8502363
3-(3-oxopiperazin-1-yl)sulfonyl-N-(2-phenoxy-3-pyridinyl)benzamide
CID 43068553
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55661860
ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 43053593

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 46604362) is N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is Cc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is XOEWXJIMQGWXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-12-5-6-14(19)10-16(12)21-18(24)13-3-2-4-15(9-13)27(25,26)22-8-7-20-17(23)11-22/h2-6,9-10H,7-8,11H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 407.88 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 46604362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).