2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide

C22H18N6O5S — CID 55964255

IUPAC2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(-n2cncn2)cc1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N6O5S/c29-22(24-13-16-8-10-17(11-9-16)27-15-23-14-25-27)20-6-1-2-7-21(20)26-34(32,33)19-5-3-4-18(12-19)28(30)31/h1-12,14-15,26H,13H2,(H,24,29)
InChIKeyCDFAKEBEGQICQX-UHFFFAOYSA-N
MW478.49 g/mol
LogP2.91
Rot. Bonds8

About 2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide

2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide (PubChem CID 55964255) has the molecular formula C22H18N6O5S and a molecular weight of 478.49 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
PubChem CID55964255
Molecular FormulaC22H18N6O5S
Molecular Weight478.49 g/mol
Exact Mass478.11
IUPAC Name2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(-n2cncn2)cc1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N6O5S/c29-22(24-13-16-8-10-17(11-9-16)27-15-23-14-25-27)20-6-1-2-7-21(20)26-34(32,33)19-5-3-4-18(12-19)28(30)31/h1-12,14-15,26H,13H2,(H,24,29)
InChIKeyCDFAKEBEGQICQX-UHFFFAOYSA-N
XLogP2.91
TPSA149.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 52.91
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

N-[(3-methoxyphenyl)methyl]-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26549411
2-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 2966829
4-[(2-methoxyphenyl)sulfamoyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55845079
N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide
CID 17319797
3-[(3-chlorophenyl)sulfamoyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55734423
N-[2-[[(2-fluorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 55362792
(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16595511
2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46613626
2-(benzenesulfonamido)-N-benzylbenzamide
CID 1320833
4-[(3-nitrophenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 18107687
N-benzyl-3-[(3-nitrophenyl)sulfonylamino]benzamide
CID 22773246
N,N-bis(2-methoxyethyl)-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 55531044

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide (CID 55964255) is 2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide is O=C(NCc1ccc(-n2cncn2)cc1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
The InChIKey is CDFAKEBEGQICQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O5S/c29-22(24-13-16-8-10-17(11-9-16)27-15-23-14-25-27)20-6-1-2-7-21(20)26-34(32,33)19-5-3-4-18(12-19)28(30)31/h1-12,14-15,26H,13H2,(H,24,29).
What are the key properties of 2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide has a molecular weight of 478.49 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 55964255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).