N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C28H21ClN6O4S — CID 75460493

IUPACN-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H21ClN6O4S/c29-22-10-7-11-23(16-22)33-40(38,39)25-14-15-26(27(17-25)35(36)37)31-30-18-21-19-34(24-12-5-2-6-13-24)32-28(21)20-8-3-1-4-9-20/h1-19,31,33H/b30-18+
InChIKeyOGSKRXHTGFMLRX-UXHLAJHPSA-N
MW573.03 g/mol
LogP6.35
Rot. Bonds9

About N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 75460493) has the molecular formula C28H21ClN6O4S and a molecular weight of 573.03 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID75460493
Molecular FormulaC28H21ClN6O4S
Molecular Weight573.03 g/mol
Exact Mass572.10
IUPAC NameN-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H21ClN6O4S/c29-22-10-7-11-23(16-22)33-40(38,39)25-14-15-26(27(17-25)35(36)37)31-30-18-21-19-34(24-12-5-2-6-13-24)32-28(21)20-8-3-1-4-9-20/h1-19,31,33H/b30-18+
InChIKeyOGSKRXHTGFMLRX-UXHLAJHPSA-N
XLogP6.35
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.03
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-(2-benzylidenehydrazinyl)-N-(3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 5237290
N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6283455
N-(3-chlorophenyl)-4-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135947861
N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 135684654
N-(3-chlorophenyl)-4-[2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3311148
N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6092911
N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135679526
3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 9060789
N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 4230597
2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline
CID 4185428
N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 3601951
N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 124587265

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 75460493) is N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is OGSKRXHTGFMLRX-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H21ClN6O4S/c29-22-10-7-11-23(16-22)33-40(38,39)25-14-15-26(27(17-25)35(36)37)31-30-18-21-19-34(24-12-5-2-6-13-24)32-28(21)20-8-3-1-4-9-20/h1-19,31,33H/b30-18+.
What are the key properties of N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 573.03 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 75460493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).