4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide

C19H21N5O6S — CID 46652855

IUPAC4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
SMILESCNc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N5O6S/c1-20-16-9-6-14(12-17(16)24(27)28)19(26)22-21-18(25)13-4-7-15(8-5-13)31(29,30)23-10-2-3-11-23/h4-9,12,20H,2-3,10-11H2,1H3,(H,21,25)(H,22,26)
InChIKeyZRCYBFKNRJECIM-UHFFFAOYSA-N
MW447.47 g/mol
LogP1.50
Rot. Bonds6

About 4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide

4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide (PubChem CID 46652855) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide.

Molecular Properties

Compound Name4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
PubChem CID46652855
Molecular FormulaC19H21N5O6S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
SMILESCNc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N5O6S/c1-20-16-9-6-14(12-17(16)24(27)28)19(26)22-21-18(25)13-4-7-15(8-5-13)31(29,30)23-10-2-3-11-23/h4-9,12,20H,2-3,10-11H2,1H3,(H,21,25)(H,22,26)
InChIKeyZRCYBFKNRJECIM-UHFFFAOYSA-N
XLogP1.50
TPSA150.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(benzenesulfonyl)piperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 9161199
N'-(4-chlorobenzoyl)-4-(methylamino)-3-nitrobenzohydrazide
CID 9431711
4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 46663670
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 27828010
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 62157480
4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 26252644
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide
CID 27672558
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide
CID 100839712
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-(methylamino)-3-nitrobenzamide
CID 51081266
N-cyclopropyl-1-[4-(methylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 9145817
4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 4796819

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide?
The IUPAC name of 4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide (CID 46652855) is 4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide.
What is the SMILES notation for 4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide?
The canonical SMILES for 4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide is CNc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide?
The InChIKey is ZRCYBFKNRJECIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S/c1-20-16-9-6-14(12-17(16)24(27)28)19(26)22-21-18(25)13-4-7-15(8-5-13)31(29,30)23-10-2-3-11-23/h4-9,12,20H,2-3,10-11H2,1H3,(H,21,25)(H,22,26).
What are the key properties of 4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide?
4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide has a molecular weight of 447.47 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide is sourced from PubChem (CID 46652855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).