N'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide

C23H23N5O6S — CID 39848835

IUPACN'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3c[nH]c4ccccc4c3=O)c2)CC1
InChIInChI=1S/C23H23N5O6S/c1-15(29)27-9-11-28(12-10-27)35(33,34)17-6-4-5-16(13-17)22(31)25-26-23(32)19-14-24-20-8-3-2-7-18(20)21(19)30/h2-8,13-14H,9-12H2,1H3,(H,24,30)(H,25,31)(H,26,32)
InChIKeySLIRUGVBTQPJFP-UHFFFAOYSA-N
MW497.53 g/mol
LogP0.46
Rot. Bonds4

About N'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide

N'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide (PubChem CID 39848835) has the molecular formula C23H23N5O6S and a molecular weight of 497.53 g/mol. Its IUPAC name is N'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide
PubChem CID39848835
Molecular FormulaC23H23N5O6S
Molecular Weight497.53 g/mol
Exact Mass497.14
IUPAC NameN'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3c[nH]c4ccccc4c3=O)c2)CC1
InChIInChI=1S/C23H23N5O6S/c1-15(29)27-9-11-28(12-10-27)35(33,34)17-6-4-5-16(13-17)22(31)25-26-23(32)19-14-24-20-8-3-2-7-18(20)21(19)30/h2-8,13-14H,9-12H2,1H3,(H,24,30)(H,25,31)(H,26,32)
InChIKeySLIRUGVBTQPJFP-UHFFFAOYSA-N
XLogP0.46
TPSA148.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide
CID 25163191
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
N-(4-acetamidophenyl)-3-(4-acetylpiperazin-1-yl)sulfonylbenzamide
CID 19257265
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methylphenyl)benzamide
CID 19257226
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105522
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26687870
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-chlorophenyl)benzamide
CID 19257247
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methylbutyl)benzamide
CID 26636971
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(dimethylamino)ethyl]benzamide
CID 19257278
methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate
CID 55943740
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide
CID 66676066
N-(1H-indol-3-ylmethylideneamino)-3-morpholin-4-ylsulfonylbenzamide
CID 2641960

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide?
The IUPAC name of N'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide (CID 39848835) is N'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide.
What is the SMILES notation for N'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide?
The canonical SMILES for N'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3c[nH]c4ccccc4c3=O)c2)CC1.
What is the InChIKey of N'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide?
The InChIKey is SLIRUGVBTQPJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6S/c1-15(29)27-9-11-28(12-10-27)35(33,34)17-6-4-5-16(13-17)22(31)25-26-23(32)19-14-24-20-8-3-2-7-18(20)21(19)30/h2-8,13-14H,9-12H2,1H3,(H,24,30)(H,25,31)(H,26,32).
What are the key properties of N'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide?
N'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide has a molecular weight of 497.53 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide is sourced from PubChem (CID 39848835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).