4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide

C18H17ClN4O6S — CID 46663670

IUPAC4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
SMILESO=C(NNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H17ClN4O6S/c19-13-5-8-15(16(11-13)23(26)27)18(25)21-20-17(24)12-3-6-14(7-4-12)30(28,29)22-9-1-2-10-22/h3-8,11H,1-2,9-10H2,(H,20,24)(H,21,25)
InChIKeyDZOFABQQSLDDMG-UHFFFAOYSA-N
MW452.88 g/mol
LogP2.11
Rot. Bonds5

About 4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide

4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide (PubChem CID 46663670) has the molecular formula C18H17ClN4O6S and a molecular weight of 452.88 g/mol. Its IUPAC name is 4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide.

Molecular Properties

Compound Name4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
PubChem CID46663670
Molecular FormulaC18H17ClN4O6S
Molecular Weight452.88 g/mol
Exact Mass452.06
IUPAC Name4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
SMILESO=C(NNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H17ClN4O6S/c19-13-5-8-15(16(11-13)23(26)27)18(25)21-20-17(24)12-3-6-14(7-4-12)30(28,29)22-9-1-2-10-22/h3-8,11H,1-2,9-10H2,(H,20,24)(H,21,25)
InChIKeyDZOFABQQSLDDMG-UHFFFAOYSA-N
XLogP2.11
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 46652855
1-(4-chlorophenyl)sulfonyl-N'-(4-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carbohydrazide
CID 3192879
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide
CID 26774161
(4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27562395
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
4-(azepan-1-ylsulfonyl)-N-(5-chloro-2-fluorophenyl)benzamide
CID 8759383
N'-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 27685918
1-(4-chloro-2-nitrophenyl)sulfonylpiperidine
CID 47157093
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 25467394
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dichlorobenzamide
CID 1010211

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide?
The IUPAC name of 4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide (CID 46663670) is 4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide.
What is the SMILES notation for 4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide?
The canonical SMILES for 4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide is O=C(NNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide?
The InChIKey is DZOFABQQSLDDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O6S/c19-13-5-8-15(16(11-13)23(26)27)18(25)21-20-17(24)12-3-6-14(7-4-12)30(28,29)22-9-1-2-10-22/h3-8,11H,1-2,9-10H2,(H,20,24)(H,21,25).
What are the key properties of 4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide?
4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide has a molecular weight of 452.88 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide is sourced from PubChem (CID 46663670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).