1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide

C21H25N7O7S — CID 94849558

IUPAC1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1/C=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C21H25N7O7S/c1-25(2)19-6-4-16(27(30)31)11-15(19)13-23-24-18-5-3-17(28(32)33)12-20(18)36(34,35)26-9-7-14(8-10-26)21(22)29/h3-6,11-14,24H,7-10H2,1-2H3,(H2,22,29)/b23-13-
InChIKeyUAZIRPCBBIBCJZ-QRVIBDJDSA-N
MW519.54 g/mol
LogP1.90
Rot. Bonds9

About 1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide

1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 94849558) has the molecular formula C21H25N7O7S and a molecular weight of 519.54 g/mol. Its IUPAC name is 1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
PubChem CID94849558
Molecular FormulaC21H25N7O7S
Molecular Weight519.54 g/mol
Exact Mass519.15
IUPAC Name1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1/C=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C21H25N7O7S/c1-25(2)19-6-4-16(27(30)31)11-15(19)13-23-24-18-5-3-17(28(32)33)12-20(18)36(34,35)26-9-7-14(8-10-26)21(22)29/h3-6,11-14,24H,7-10H2,1-2H3,(H2,22,29)/b23-13-
InChIKeyUAZIRPCBBIBCJZ-QRVIBDJDSA-N
XLogP1.90
TPSA194.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 94849551
1-[2-[(2Z)-2-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 98053648
(3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 124530030
2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172687
2-[(E)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135678967
2-morpholin-4-ylsulfonyl-4-nitro-N-[(2-nitrophenyl)methylideneamino]aniline
CID 3910260
2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
CID 6323562
2-[(Z)-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172669
6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione
CID 137172508
4-methoxy-2-[[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 3464213
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline
CID 94849805

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide (CID 94849558) is 1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide is CN(C)c1ccc([N+](=O)[O-])cc1/C=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is UAZIRPCBBIBCJZ-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H25N7O7S/c1-25(2)19-6-4-16(27(30)31)11-15(19)13-23-24-18-5-3-17(28(32)33)12-20(18)36(34,35)26-9-7-14(8-10-26)21(22)29/h3-6,11-14,24H,7-10H2,1-2H3,(H2,22,29)/b23-13-.
What are the key properties of 1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide?
1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 519.54 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 94849558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).