N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

C22H24ClN3O4S — CID 55594894

IUPACN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCC(c1ccc(Cl)cc1)N(C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C1CC1
InChIInChI=1S/C22H24ClN3O4S/c1-15(16-5-7-18(23)8-6-16)26(19-9-10-19)22(28)17-3-2-4-20(13-17)31(29,30)25-12-11-24-21(27)14-25/h2-8,13,15,19H,9-12,14H2,1H3,(H,24,27)
InChIKeyYEYBDOUSAYMDGM-UHFFFAOYSA-N
MW461.97 g/mol
LogP2.83
Rot. Bonds6

About N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 55594894) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID55594894
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCC(c1ccc(Cl)cc1)N(C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C1CC1
InChIInChI=1S/C22H24ClN3O4S/c1-15(16-5-7-18(23)8-6-16)26(19-9-10-19)22(28)17-3-2-4-20(13-17)31(29,30)25-12-11-24-21(27)14-25/h2-8,13,15,19H,9-12,14H2,1H3,(H,24,27)
InChIKeyYEYBDOUSAYMDGM-UHFFFAOYSA-N
XLogP2.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
CID 119202969
4-[3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 39977453
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
N-cyclopentyl-N-(furan-2-ylmethyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55587870
N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46604362
(2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 134062109
N-cyclopropyl-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-propan-2-ylbenzamide
CID 134054858
N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 36619157
4-[3-[(2R)-2-propan-2-yl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 97013377
(4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 30783557
4-[3-[1-(methylamino)ethyl]phenyl]sulfonylpiperazin-2-one
CID 43506960
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 55594894) is N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is CC(c1ccc(Cl)cc1)N(C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C1CC1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is YEYBDOUSAYMDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-15(16-5-7-18(23)8-6-16)26(19-9-10-19)22(28)17-3-2-4-20(13-17)31(29,30)25-12-11-24-21(27)14-25/h2-8,13,15,19H,9-12,14H2,1H3,(H,24,27).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 461.97 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 55594894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).