N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide

C17H20N2O6S2 — CID 18676511

IUPACN-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1CS(=O)(=O)Nc1cc(C)c(S(=O)(=O)C[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H20N2O6S2/c1-12-6-4-5-7-15(12)10-27(24,25)18-16-8-13(2)17(14(3)9-16)26(22,23)11-19(20)21/h4-9,18H,10-11H2,1-3H3
InChIKeyRNPVZMONRDCXMG-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.56
Rot. Bonds7

About N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide

N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide (PubChem CID 18676511) has the molecular formula C17H20N2O6S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide
PubChem CID18676511
Molecular FormulaC17H20N2O6S2
Molecular Weight412.49 g/mol
Exact Mass412.08
IUPAC NameN-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1CS(=O)(=O)Nc1cc(C)c(S(=O)(=O)C[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H20N2O6S2/c1-12-6-4-5-7-15(12)10-27(24,25)18-16-8-13(2)17(14(3)9-16)26(22,23)11-19(20)21/h4-9,18H,10-11H2,1-3H3
InChIKeyRNPVZMONRDCXMG-UHFFFAOYSA-N
XLogP2.56
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide?
The IUPAC name of N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide (CID 18676511) is N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide is Cc1ccccc1CS(=O)(=O)Nc1cc(C)c(S(=O)(=O)C[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide?
The InChIKey is RNPVZMONRDCXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S2/c1-12-6-4-5-7-15(12)10-27(24,25)18-16-8-13(2)17(14(3)9-16)26(22,23)11-19(20)21/h4-9,18H,10-11H2,1-3H3.
What are the key properties of N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide?
N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide has a molecular weight of 412.49 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1-(2-methylphenyl)methanesulfonamide is sourced from PubChem (CID 18676511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).