3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide

C22H23N5O4S — CID 43053709

IUPAC3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(-n4cccn4)cc3)c2)CCN1
InChIInChI=1S/C22H23N5O4S/c28-21-16-26(14-12-23-21)32(30,31)20-4-1-3-18(15-20)22(29)24-11-9-17-5-7-19(8-6-17)27-13-2-10-25-27/h1-8,10,13,15H,9,11-12,14,16H2,(H,23,28)(H,24,29)
InChIKeyYWWMNTCWZJLFIW-UHFFFAOYSA-N
MW453.52 g/mol
LogP0.97
Rot. Bonds7

About 3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide

3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide (PubChem CID 43053709) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
PubChem CID43053709
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(-n4cccn4)cc3)c2)CCN1
InChIInChI=1S/C22H23N5O4S/c28-21-16-26(14-12-23-21)32(30,31)20-4-1-3-18(15-20)22(29)24-11-9-17-5-7-19(8-6-17)27-13-2-10-25-27/h1-8,10,13,15H,9,11-12,14,16H2,(H,23,28)(H,24,29)
InChIKeyYWWMNTCWZJLFIW-UHFFFAOYSA-N
XLogP0.97
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-oxopiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
CID 31883493
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 56558648
3-piperazin-1-ylsulfonyl-N-(2-pyridin-4-ylethyl)benzamide;dihydrochloride
CID 154900458
N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 36619157
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983
3-(3-oxopiperazin-1-yl)sulfonyl-N-(2-piperidin-3-ylethyl)benzamide
CID 119559224
3-(3-oxopiperazin-1-yl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzamide
CID 30860962
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55635743
N-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
CID 38357882
N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 25332368
N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 32833995

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide?
The IUPAC name of 3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide (CID 43053709) is 3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide?
The canonical SMILES for 3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide is O=C1CN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(-n4cccn4)cc3)c2)CCN1.
What is the InChIKey of 3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide?
The InChIKey is YWWMNTCWZJLFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c28-21-16-26(14-12-23-21)32(30,31)20-4-1-3-18(15-20)22(29)24-11-9-17-5-7-19(8-6-17)27-13-2-10-25-27/h1-8,10,13,15H,9,11-12,14,16H2,(H,23,28)(H,24,29).
What are the key properties of 3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide?
3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide has a molecular weight of 453.52 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 43053709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).