N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide

C24H21N5O5S — CID 21369279

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H21N5O5S/c1-16-23(17(2)28(26-16)18-10-4-3-5-11-18)25-24(30)19-12-6-7-13-20(19)27-35(33,34)22-15-9-8-14-21(22)29(31)32/h3-15,27H,1-2H3,(H,25,30)
InChIKeyRRKXUJUJMFKFBY-UHFFFAOYSA-N
MW491.53 g/mol
LogP4.45
Rot. Bonds7

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide (PubChem CID 21369279) has the molecular formula C24H21N5O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
PubChem CID21369279
Molecular FormulaC24H21N5O5S
Molecular Weight491.53 g/mol
Exact Mass491.13
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H21N5O5S/c1-16-23(17(2)28(26-16)18-10-4-3-5-11-18)25-24(30)19-12-6-7-13-20(19)27-35(33,34)22-15-9-8-14-21(22)29(31)32/h3-15,27H,1-2H3,(H,25,30)
InChIKeyRRKXUJUJMFKFBY-UHFFFAOYSA-N
XLogP4.45
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-methyl-3-nitrobenzamide
CID 51275512
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 21369135
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 21369267
5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide
CID 16960970
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-fluorobenzamide
CID 51275491
2-nitro-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 17256523
2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 819659
2-[(2-nitrophenyl)sulfonylamino]-N-prop-2-enylbenzamide
CID 7933003
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 21369289
N-(4-ethoxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 26949935
N-(4-chlorophenyl)-2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzamide
CID 24510665
2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 4841574

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide (CID 21369279) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is RRKXUJUJMFKFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5S/c1-16-23(17(2)28(26-16)18-10-4-3-5-11-18)25-24(30)19-12-6-7-13-20(19)27-35(33,34)22-15-9-8-14-21(22)29(31)32/h3-15,27H,1-2H3,(H,25,30).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 491.53 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 21369279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).