N-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide

C15H13N3O4S — CID 3780515

IUPACN-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide
SMILESCc1ccc(C#N)c(NS(=O)(=O)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O4S/c1-11-6-7-12(9-16)14(8-11)17-23(21,22)10-13-4-2-3-5-15(13)18(19)20/h2-8,17H,10H2,1H3
InChIKeyXCDYPHSZRRJYLN-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.72
Rot. Bonds5

About N-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide

N-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 3780515) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is N-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide
PubChem CID3780515
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC NameN-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide
SMILESCc1ccc(C#N)c(NS(=O)(=O)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O4S/c1-11-6-7-12(9-16)14(8-11)17-23(21,22)10-13-4-2-3-5-15(13)18(19)20/h2-8,17H,10H2,1H3
InChIKeyXCDYPHSZRRJYLN-UHFFFAOYSA-N
XLogP2.72
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-hydroxy-5-methylphenyl)-2-(2-nitrophenyl)ethanesulfonamide
CID 167907178
N-(4-methyl-3-pyridinyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75449066
N-(2-chloro-4,6-dimethylphenyl)-1-(2-nitrophenyl)methanesulfonamide
CID 25039055
N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 55102339
N-(2-cyano-5-methylphenyl)methanesulfonamide
CID 67099534
1-(2-chlorophenyl)-N-(2-methyl-3-nitrophenyl)methanesulfonamide
CID 17257593
N-(4-hydroxyphenyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62022225
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
N-(4-chloro-2-pyridinyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75456857
N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide
CID 3447803
N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 62664934
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide (CID 3780515) is N-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide is Cc1ccc(C#N)c(NS(=O)(=O)Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is XCDYPHSZRRJYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-11-6-7-12(9-16)14(8-11)17-23(21,22)10-13-4-2-3-5-15(13)18(19)20/h2-8,17H,10H2,1H3.
What are the key properties of N-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide?
N-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 331.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 3780515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).