N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide

C22H21ClN4O7S — CID 5201000

IUPACN-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
SMILESCOc1cc(OC)c(C=NNc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C22H21ClN4O7S/c1-32-16-10-21(33-2)18(22(11-16)34-3)13-24-25-19-9-8-17(12-20(19)27(28)29)35(30,31)26-15-6-4-14(23)5-7-15/h4-13,25-26H,1-3H3
InChIKeyWYFAAIYEBFDMOQ-UHFFFAOYSA-N
MW520.95 g/mol
LogP4.52
Rot. Bonds10

About N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide

N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide (PubChem CID 5201000) has the molecular formula C22H21ClN4O7S and a molecular weight of 520.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
PubChem CID5201000
Molecular FormulaC22H21ClN4O7S
Molecular Weight520.95 g/mol
Exact Mass520.08
IUPAC NameN-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
SMILESCOc1cc(OC)c(C=NNc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C22H21ClN4O7S/c1-32-16-10-21(33-2)18(22(11-16)34-3)13-24-25-19-9-8-17(12-20(19)27(28)29)35(30,31)26-15-6-4-14(23)5-7-15/h4-13,25-26H,1-3H3
InChIKeyWYFAAIYEBFDMOQ-UHFFFAOYSA-N
XLogP4.52
TPSA141.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.95
LogP ≤ 54.52
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

N-(4-chlorophenyl)-4-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135932742
3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 3424586
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135684425
4-[2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 5203946
N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6092911
4-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6281117
N-(2-methoxyphenyl)-4-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5221183
N-(3-chlorophenyl)-4-[2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3311148
N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135679526
4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4991245
4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide
CID 135615333

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide (CID 5201000) is N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide is COc1cc(OC)c(C=NNc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?
The InChIKey is WYFAAIYEBFDMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O7S/c1-32-16-10-21(33-2)18(22(11-16)34-3)13-24-25-19-9-8-17(12-20(19)27(28)29)35(30,31)26-15-6-4-14(23)5-7-15/h4-13,25-26H,1-3H3.
What are the key properties of N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?
N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide has a molecular weight of 520.95 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 5201000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).