N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C22H27N5O6S — CID 52909476

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(N[C@@H](C)C(C)(C)O)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H27N5O6S/c1-14-20(21(28)26(25(14)5)16-9-7-6-8-10-16)24-34(32,33)17-11-12-18(19(13-17)27(30)31)23-15(2)22(3,4)29/h6-13,15,23-24,29H,1-5H3/t15-/m0/s1
InChIKeyUNQKESRBPMOUPI-HNNXBMFYSA-N
MW489.55 g/mol
LogP2.76
Rot. Bonds8

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 52909476) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
PubChem CID52909476
Molecular FormulaC22H27N5O6S
Molecular Weight489.55 g/mol
Exact Mass489.17
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(N[C@@H](C)C(C)(C)O)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H27N5O6S/c1-14-20(21(28)26(25(14)5)16-9-7-6-8-10-16)24-34(32,33)17-11-12-18(19(13-17)27(30)31)23-15(2)22(3,4)29/h6-13,15,23-24,29H,1-5H3/t15-/m0/s1
InChIKeyUNQKESRBPMOUPI-HNNXBMFYSA-N
XLogP2.76
TPSA148.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.76
H-Bond Donors ≤ 53
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-methoxy-3-nitrobenzenesulfonamide
CID 2898302
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide
CID 55346745
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9,10-dioxoanthracene-2-sulfonamide
CID 3636957
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxofluorene-2-sulfonamide
CID 3658051
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 2133624
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)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20858668
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfonylbenzenesulfonamide
CID 16644049
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 2329120
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)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729480
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 52909476) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(N[C@@H](C)C(C)(C)O)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)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is UNQKESRBPMOUPI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-14-20(21(28)26(25(14)5)16-9-7-6-8-10-16)24-34(32,33)17-11-12-18(19(13-17)27(30)31)23-15(2)22(3,4)29/h6-13,15,23-24,29H,1-5H3/t15-/m0/s1.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 489.55 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 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)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 52909476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).