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

C20H18ClN5O6S — CID 4039876

IUPACN-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCc1ncc(CO)c(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c1O
InChIInChI=1S/C20H18ClN5O6S/c1-12-20(28)15(13(11-27)9-22-12)10-23-24-18-7-6-14(26(29)30)8-19(18)33(31,32)25-17-5-3-2-4-16(17)21/h2-10,24-25,27-28H,11H2,1H3
InChIKeySFPBTEJJWNTORJ-UHFFFAOYSA-N
MW491.91 g/mol
LogP3.40
Rot. Bonds8

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

N-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (PubChem CID 4039876) has the molecular formula C20H18ClN5O6S and a molecular weight of 491.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
PubChem CID4039876
Molecular FormulaC20H18ClN5O6S
Molecular Weight491.91 g/mol
Exact Mass491.07
IUPAC NameN-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCc1ncc(CO)c(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c1O
InChIInChI=1S/C20H18ClN5O6S/c1-12-20(28)15(13(11-27)9-22-12)10-23-24-18-7-6-14(26(29)30)8-19(18)33(31,32)25-17-5-3-2-4-16(17)21/h2-10,24-25,27-28H,11H2,1H3
InChIKeySFPBTEJJWNTORJ-UHFFFAOYSA-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

N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3985316
N-(2-chlorophenyl)-5-nitro-2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4653257
2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide
CID 6082903
N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135614401
N-(2-chlorophenyl)-2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4029430
N-(2-chlorophenyl)-5-nitro-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 6088824
2-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 3349843
2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide
CID 3893128
N-(2-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4994972
2-[[2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 5215188
2-[[2-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 4023058
2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6046242

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (CID 4039876) is N-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is Cc1ncc(CO)c(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c1O.
What is the InChIKey of N-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The InChIKey is SFPBTEJJWNTORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O6S/c1-12-20(28)15(13(11-27)9-22-12)10-23-24-18-7-6-14(26(29)30)8-19(18)33(31,32)25-17-5-3-2-4-16(17)21/h2-10,24-25,27-28H,11H2,1H3.
What are the key properties of N-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
N-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-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-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 4039876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).