N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide

C21H28N4O7S — CID 46803816

IUPACN,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H28N4O7S/c1-7-24(8-2)33(28,29)20-13-16(25(26)27)9-10-17(20)23-22-14(3)15-11-18(30-4)21(32-6)19(12-15)31-5/h9-13,23H,7-8H2,1-6H3/b22-14+
InChIKeyPXFSGFAYCQVXNZ-HYARGMPZSA-N
MW480.54 g/mol
LogP3.49
Rot. Bonds11

About N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide

N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide (PubChem CID 46803816) has the molecular formula C21H28N4O7S and a molecular weight of 480.54 g/mol. Its IUPAC name is N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
PubChem CID46803816
Molecular FormulaC21H28N4O7S
Molecular Weight480.54 g/mol
Exact Mass480.17
IUPAC NameN,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H28N4O7S/c1-7-24(8-2)33(28,29)20-13-16(25(26)27)9-10-17(20)23-22-14(3)15-11-18(30-4)21(32-6)19(12-15)31-5/h9-13,23H,7-8H2,1-6H3/b22-14+
InChIKeyPXFSGFAYCQVXNZ-HYARGMPZSA-N
XLogP3.49
TPSA132.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
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

N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 18285480
2-[2-[1-[4-(difluoromethoxy)phenyl]ethylidene]hydrazinyl]-N,N-diethyl-5-nitrobenzenesulfonamide
CID 3976552
N,N-diethyl-2-[2-(3-methylbutan-2-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide
CID 3265432
N,N-diethyl-2-[2-[1-(furan-2-yl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 5176935
N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 9060854
N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3391598
4-[2-[1-(2,5-dimethoxyphenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 5037866
N-(2-methoxyphenyl)-3-nitro-4-[2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 4164524
2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline
CID 6006376
4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3701494
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 6088482

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide (CID 46803816) is N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide?
The InChIKey is PXFSGFAYCQVXNZ-HYARGMPZSA-N. The full InChI is InChI=1S/C21H28N4O7S/c1-7-24(8-2)33(28,29)20-13-16(25(26)27)9-10-17(20)23-22-14(3)15-11-18(30-4)21(32-6)19(12-15)31-5/h9-13,23H,7-8H2,1-6H3/b22-14+.
What are the key properties of N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide?
N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide has a molecular weight of 480.54 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 46803816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).