1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide

C21H25N5O7S — CID 94849551

IUPAC1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1OC
InChIInChI=1S/C21H25N5O7S/c1-32-18-6-3-14(11-19(18)33-2)13-23-24-17-5-4-16(26(28)29)12-20(17)34(30,31)25-9-7-15(8-10-25)21(22)27/h3-6,11-13,15,24H,7-10H2,1-2H3,(H2,22,27)/b23-13-
InChIKeyOFOQEGXGEORZGS-QRVIBDJDSA-N
MW491.53 g/mol
LogP1.94
Rot. Bonds9

About 1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide

1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 94849551) has the molecular formula C21H25N5O7S and a molecular weight of 491.53 g/mol. Its IUPAC name is 1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
PubChem CID94849551
Molecular FormulaC21H25N5O7S
Molecular Weight491.53 g/mol
Exact Mass491.15
IUPAC Name1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1OC
InChIInChI=1S/C21H25N5O7S/c1-32-18-6-3-14(11-19(18)33-2)13-23-24-17-5-4-16(26(28)29)12-20(17)34(30,31)25-9-7-15(8-10-25)21(22)27/h3-6,11-13,15,24H,7-10H2,1-2H3,(H2,22,27)/b23-13-
InChIKeyOFOQEGXGEORZGS-QRVIBDJDSA-N
XLogP1.94
TPSA166.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 98053648
1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 94849558
2-morpholin-4-ylsulfonyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 4285928
2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
CID 6323562
N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3310986
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6306859
N-[(4-ethylphenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3320010
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4506105
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126214584
2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172687

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide (CID 94849551) is 1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide is COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1OC.
What is the InChIKey of 1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is OFOQEGXGEORZGS-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H25N5O7S/c1-32-18-6-3-14(11-19(18)33-2)13-23-24-17-5-4-16(26(28)29)12-20(17)34(30,31)25-9-7-15(8-10-25)21(22)27/h3-6,11-13,15,24H,7-10H2,1-2H3,(H2,22,27)/b23-13-.
What are the key properties of 1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide?
1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 94849551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).