4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide

C18H21ClN4O4S — CID 6088482

IUPAC4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21ClN4O4S/c1-4-22(5-2)28(26,27)16-9-10-17(18(12-16)23(24)25)21-20-13(3)14-7-6-8-15(19)11-14/h6-12,21H,4-5H2,1-3H3/b20-13-
InChIKeyKJFGAJFHSVESFD-MOSHPQCFSA-N
MW424.91 g/mol
LogP4.11
Rot. Bonds8

About 4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 6088482) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is 4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID6088482
Molecular FormulaC18H21ClN4O4S
Molecular Weight424.91 g/mol
Exact Mass424.10
IUPAC Name4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21ClN4O4S/c1-4-22(5-2)28(26,27)16-9-10-17(18(12-16)23(24)25)21-20-13(3)14-7-6-8-15(19)11-14/h6-12,21H,4-5H2,1-3H3/b20-13-
InChIKeyKJFGAJFHSVESFD-MOSHPQCFSA-N
XLogP4.11
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 135576998
N,N-diethyl-4-[2-[1-(4-hydroxyphenyl)propylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3634544
N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3940614
4-[2-[1-(2,5-dimethoxyphenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 5037866
N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 18285480
3-nitro-4-[(2Z)-2-(1-phenylethylidene)hydrazinyl]benzenesulfonamide
CID 6116556
2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide
CID 6216499
N,N-diethyl-4-(2-fluoren-9-ylidenehydrazinyl)-3-nitrobenzenesulfonamide
CID 5215796
4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3701494
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6141921
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 6088482) is 4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is KJFGAJFHSVESFD-MOSHPQCFSA-N. The full InChI is InChI=1S/C18H21ClN4O4S/c1-4-22(5-2)28(26,27)16-9-10-17(18(12-16)23(24)25)21-20-13(3)14-7-6-8-15(19)11-14/h6-12,21H,4-5H2,1-3H3/b20-13-.
What are the key properties of 4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 424.91 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 6088482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).