N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C20H17ClN4O6S — CID 135679526

IUPACN-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])ccc1O
InChIInChI=1S/C20H17ClN4O6S/c1-31-20-9-13(5-8-19(20)26)12-22-23-17-7-6-16(11-18(17)25(27)28)32(29,30)24-15-4-2-3-14(21)10-15/h2-12,23-24,26H,1H3/b22-12+
InChIKeyOCQFTBNROUWFPE-WSDLNYQXSA-N
MW476.90 g/mol
LogP4.21
Rot. Bonds8

About N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 135679526) has the molecular formula C20H17ClN4O6S and a molecular weight of 476.90 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID135679526
Molecular FormulaC20H17ClN4O6S
Molecular Weight476.90 g/mol
Exact Mass476.06
IUPAC NameN-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])ccc1O
InChIInChI=1S/C20H17ClN4O6S/c1-31-20-9-13(5-8-19(20)26)12-22-23-17-7-6-16(11-18(17)25(27)28)32(29,30)24-15-4-2-3-14(21)10-15/h2-12,23-24,26H,1H3/b22-12+
InChIKeyOCQFTBNROUWFPE-WSDLNYQXSA-N
XLogP4.21
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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
N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6092911
4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135684425
N-(3-chlorophenyl)-4-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135947861
N-(3-chlorophenyl)-4-[2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3311148
4-(2-benzylidenehydrazinyl)-N-(3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 5237290
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135615876
4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide
CID 135615333
4-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3502448
N-(4-chlorophenyl)-2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 135874288
2-methoxy-4-[(E)-[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135559917
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 135679526) is N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])ccc1O.
What is the InChIKey of N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is OCQFTBNROUWFPE-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H17ClN4O6S/c1-31-20-9-13(5-8-19(20)26)12-22-23-17-7-6-16(11-18(17)25(27)28)32(29,30)24-15-4-2-3-14(21)10-15/h2-12,23-24,26H,1H3/b22-12+.
What are the key properties of N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 476.90 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135679526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).