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

C18H17N5O5S — CID 21369135

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O5S/c1-11-17(12(2)21-20-11)19-18(24)13-7-3-4-8-14(13)22-29(27,28)16-10-6-5-9-15(16)23(25)26/h3-10,22H,1-2H3,(H,19,24)(H,20,21)
InChIKeyZJUDXKNYJGMNSJ-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.99
Rot. Bonds6

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

N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide (PubChem CID 21369135) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
PubChem CID21369135
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O5S/c1-11-17(12(2)21-20-11)19-18(24)13-7-3-4-8-14(13)22-29(27,28)16-10-6-5-9-15(16)23(25)26/h3-10,22H,1-2H3,(H,19,24)(H,20,21)
InChIKeyZJUDXKNYJGMNSJ-UHFFFAOYSA-N
XLogP2.99
TPSA147.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide
CID 43547583
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 21369279
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide
CID 115930924
2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 819659
4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide
CID 43546422
N-(4-ethoxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 26949935
2-[(2-nitrophenyl)sulfonylamino]-N-prop-2-enylbenzamide
CID 7933003
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(propylamino)benzamide
CID 62167844
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
N-[2-(methanesulfonamido)phenyl]-2-nitrobenzenesulfonamide
CID 39837774
N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide
CID 60877333
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide (CID 21369135) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide is Cc1n[nH]c(C)c1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is ZJUDXKNYJGMNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-11-17(12(2)21-20-11)19-18(24)13-7-3-4-8-14(13)22-29(27,28)16-10-6-5-9-15(16)23(25)26/h3-10,22H,1-2H3,(H,19,24)(H,20,21).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 415.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 21369135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).