2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C14H10ClF3N2O4S — CID 7995386

IUPAC2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10ClF3N2O4S/c15-12-5-4-11(20(21)22)7-13(12)25(23,24)19-8-9-2-1-3-10(6-9)14(16,17)18/h1-7,19H,8H2
InChIKeyNZBLYFZVEJQCEV-UHFFFAOYSA-N
MW394.76 g/mol
LogP3.75
Rot. Bonds5

About 2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 7995386) has the molecular formula C14H10ClF3N2O4S and a molecular weight of 394.76 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID7995386
Molecular FormulaC14H10ClF3N2O4S
Molecular Weight394.76 g/mol
Exact Mass394.00
IUPAC Name2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10ClF3N2O4S/c15-12-5-4-11(20(21)22)7-13(12)25(23,24)19-8-9-2-1-3-10(6-9)14(16,17)18/h1-7,19H,8H2
InChIKeyNZBLYFZVEJQCEV-UHFFFAOYSA-N
XLogP3.75
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

8-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]naphthalene-1-sulfonamide
CID 3868587
4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 31068808
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide
CID 61067754
2-chloro-5-nitro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106415861
2-chloro-N-[(E)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide
CID 23152036
2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide
CID 74019040
5-chloro-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3794261
2-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 3763853
2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 61074126
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
CID 113465015
2-chloro-N-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 26951385

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 7995386) is 2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is NZBLYFZVEJQCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O4S/c15-12-5-4-11(20(21)22)7-13(12)25(23,24)19-8-9-2-1-3-10(6-9)14(16,17)18/h1-7,19H,8H2.
What are the key properties of 2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 394.76 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 7995386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).