N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide

C22H20N6O4S — CID 60605140

IUPACN-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20N6O4S/c1-23-33(31,32)19-7-8-20(21(13-19)28(29)30)25-14-17-15-27(18-5-3-2-4-6-18)26-22(17)16-9-11-24-12-10-16/h2-13,15,23,25H,14H2,1H3
InChIKeyJXENXTOOGQBFJF-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.36
Rot. Bonds8

About N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide

N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide (PubChem CID 60605140) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide
PubChem CID60605140
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC NameN-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20N6O4S/c1-23-33(31,32)19-7-8-20(21(13-19)28(29)30)25-14-17-15-27(18-5-3-2-4-6-18)26-22(17)16-9-11-24-12-10-16/h2-13,15,23,25H,14H2,1H3
InChIKeyJXENXTOOGQBFJF-UHFFFAOYSA-N
XLogP3.36
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline
CID 60605155
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133449244
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22203897
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 9280104
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]ethanesulfonamide
CID 48947247
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one
CID 68722952
N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 22203873
N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 75460493
4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133279785

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide?
The IUPAC name of N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide (CID 60605140) is N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide is CNS(=O)(=O)c1ccc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide?
The InChIKey is JXENXTOOGQBFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-23-33(31,32)19-7-8-20(21(13-19)28(29)30)25-14-17-15-27(18-5-3-2-4-6-18)26-22(17)16-9-11-24-12-10-16/h2-13,15,23,25H,14H2,1H3.
What are the key properties of N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide?
N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide has a molecular weight of 464.51 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 60605140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).