N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide

C22H21N5O5S2 — CID 55346745

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(NCc3cccs3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H21N5O5S2/c1-15-21(22(28)26(25(15)2)16-7-4-3-5-8-16)24-34(31,32)18-10-11-19(20(13-18)27(29)30)23-14-17-9-6-12-33-17/h3-13,23-24H,14H2,1-2H3
InChIKeyRVYOCAVHYDXXRC-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.87
Rot. Bonds8

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide (PubChem CID 55346745) has the molecular formula C22H21N5O5S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide
PubChem CID55346745
Molecular FormulaC22H21N5O5S2
Molecular Weight499.57 g/mol
Exact Mass499.10
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(NCc3cccs3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H21N5O5S2/c1-15-21(22(28)26(25(15)2)16-7-4-3-5-8-16)24-34(31,32)18-10-11-19(20(13-18)27(29)30)23-14-17-9-6-12-33-17/h3-13,23-24H,14H2,1-2H3
InChIKeyRVYOCAVHYDXXRC-UHFFFAOYSA-N
XLogP3.87
TPSA128.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 52909476
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 2898302
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfonylbenzenesulfonamide
CID 16644049
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 2133624
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxofluorene-2-sulfonamide
CID 3658051
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CID 20858668
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 9111891
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9H-fluorene-2-sulfonamide
CID 3128176
2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate
CID 54703910
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718194
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide
CID 163349923
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723450

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide (CID 55346745) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(NCc3cccs3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide?
The InChIKey is RVYOCAVHYDXXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S2/c1-15-21(22(28)26(25(15)2)16-7-4-3-5-8-16)24-34(31,32)18-10-11-19(20(13-18)27(29)30)23-14-17-9-6-12-33-17/h3-13,23-24H,14H2,1-2H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide has a molecular weight of 499.57 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 55346745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).