N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide

C15H11Cl3N2O5S — CID 46495108

IUPACN-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide
SMILESO=C(NC(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11Cl3N2O5S/c16-15(17,18)14(26(24,25)12-7-2-1-3-8-12)19-13(21)10-5-4-6-11(9-10)20(22)23/h1-9,14H,(H,19,21)
InChIKeyQROSLIPKLORQKS-UHFFFAOYSA-N
MW437.69 g/mol
LogP3.49
Rot. Bonds5

About N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide

N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide (PubChem CID 46495108) has the molecular formula C15H11Cl3N2O5S and a molecular weight of 437.69 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide
PubChem CID46495108
Molecular FormulaC15H11Cl3N2O5S
Molecular Weight437.69 g/mol
Exact Mass435.95
IUPAC NameN-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide
SMILESO=C(NC(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11Cl3N2O5S/c16-15(17,18)14(26(24,25)12-7-2-1-3-8-12)19-13(21)10-5-4-6-11(9-10)20(22)23/h1-9,14H,(H,19,21)
InChIKeyQROSLIPKLORQKS-UHFFFAOYSA-N
XLogP3.49
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.69
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide?
The IUPAC name of N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide (CID 46495108) is N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide is O=C(NC(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide?
The InChIKey is QROSLIPKLORQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2O5S/c16-15(17,18)14(26(24,25)12-7-2-1-3-8-12)19-13(21)10-5-4-6-11(9-10)20(22)23/h1-9,14H,(H,19,21).
What are the key properties of N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide?
N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide has a molecular weight of 437.69 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide is sourced from PubChem (CID 46495108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).