1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide

C31H46N6O5S — CID 3264210

IUPAC1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2ccccc2C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(CC(C)C)CC(C)C)C1
InChIInChI=1S/C31H46N6O5S/c1-7-34(8-2)31(38)26-13-11-17-35(22-26)29-14-10-9-12-25(29)19-32-33-28-16-15-27(37(39)40)18-30(28)43(41,42)36(20-23(3)4)21-24(5)6/h9-10,12,14-16,18-19,23-24,26,33H,7-8,11,13,17,20-22H2,1-6H3
InChIKeyGIKUBILGXYMSLL-UHFFFAOYSA-N
MW614.81 g/mol
LogP5.43
Rot. Bonds14

About 1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide

1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 3264210) has the molecular formula C31H46N6O5S and a molecular weight of 614.81 g/mol. Its IUPAC name is 1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID3264210
Molecular FormulaC31H46N6O5S
Molecular Weight614.81 g/mol
Exact Mass614.33
IUPAC Name1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2ccccc2C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(CC(C)C)CC(C)C)C1
InChIInChI=1S/C31H46N6O5S/c1-7-34(8-2)31(38)26-13-11-17-35(22-26)29-14-10-9-12-25(29)19-32-33-28-16-15-27(37(39)40)18-30(28)43(41,42)36(20-23(3)4)21-24(5)6/h9-10,12,14-16,18-19,23-24,26,33H,7-8,11,13,17,20-22H2,1-6H3
InChIKeyGIKUBILGXYMSLL-UHFFFAOYSA-N
XLogP5.43
TPSA128.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.81
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N,N-bis(2-methylpropyl)-2-[2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3662972
(3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 124530030
1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3289715
(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 40782800
1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide
CID 3124720
(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide
CID 27002680
(3R)-N,N-diethyl-1-(2-nitrophenyl)piperidine-3-carboxamide
CID 7123107
(3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide
CID 99658625
N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4054948
(3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide
CID 98070874
N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991076
2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172687

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide (CID 3264210) is 1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2ccccc2C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(CC(C)C)CC(C)C)C1.
What is the InChIKey of 1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is GIKUBILGXYMSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O5S/c1-7-34(8-2)31(38)26-13-11-17-35(22-26)29-14-10-9-12-25(29)19-32-33-28-16-15-27(37(39)40)18-30(28)43(41,42)36(20-23(3)4)21-24(5)6/h9-10,12,14-16,18-19,23-24,26,33H,7-8,11,13,17,20-22H2,1-6H3.
What are the key properties of 1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide?
1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 614.81 g/mol, XLogP of 5.43, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 3264210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).