N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C20H18ClN5O6S — CID 135614401

IUPACN-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCc1ncc(CO)c(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C20H18ClN5O6S/c1-12-20(28)17(13(11-27)9-22-12)10-23-24-18-7-6-16(8-19(18)26(29)30)33(31,32)25-15-4-2-14(21)3-5-15/h2-10,24-25,27-28H,11H2,1H3/b23-10+
InChIKeyPCUVDBISTCLDSF-AUEPDCJTSA-N
MW491.91 g/mol
LogP3.40
Rot. Bonds8

About N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 135614401) has the molecular formula C20H18ClN5O6S and a molecular weight of 491.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID135614401
Molecular FormulaC20H18ClN5O6S
Molecular Weight491.91 g/mol
Exact Mass491.07
IUPAC NameN-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCc1ncc(CO)c(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C20H18ClN5O6S/c1-12-20(28)17(13(11-27)9-22-12)10-23-24-18-7-6-16(8-19(18)26(29)30)33(31,32)25-15-4-2-14(21)3-5-15/h2-10,24-25,27-28H,11H2,1H3/b23-10+
InChIKeyPCUVDBISTCLDSF-AUEPDCJTSA-N
XLogP3.40
TPSA167.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 53.40
H-Bond Donors ≤ 54
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

5-(hydroxymethyl)-2-methyl-4-[[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]pyridin-3-ol
CID 4214543
N-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4039876
N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5201000
N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3985316
N-(4-chlorophenyl)-4-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135932742
N-(4-chlorophenyl)-4-[(2E)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135679343
N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 137227734
N-(3-chlorophenyl)-4-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135947861
N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6283455
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
4-(2-benzylidenehydrazinyl)-N-(3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 5237290
4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4991245

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 135614401) is N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is Cc1ncc(CO)c(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c1O.
What is the InChIKey of N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is PCUVDBISTCLDSF-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H18ClN5O6S/c1-12-20(28)17(13(11-27)9-22-12)10-23-24-18-7-6-16(8-19(18)26(29)30)33(31,32)25-15-4-2-14(21)3-5-15/h2-10,24-25,27-28H,11H2,1H3/b23-10+.
What are the key properties of N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 491.91 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135614401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).