N-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide

C15H10ClF3N2O2S2 — CID 90391671

IUPACN-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1c(Cl)cc(N=C=S)cc1C(F)(F)F
InChIInChI=1S/C15H10ClF3N2O2S2/c1-25(22,23)21-13-5-3-2-4-10(13)14-11(15(17,18)19)6-9(20-8-24)7-12(14)16/h2-7,21H,1H3
InChIKeyDQKDPISDTAKPLF-UHFFFAOYSA-N
MW406.84 g/mol
LogP5.13
Rot. Bonds4

About N-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide

N-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide (PubChem CID 90391671) has the molecular formula C15H10ClF3N2O2S2 and a molecular weight of 406.84 g/mol. Its IUPAC name is N-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide
PubChem CID90391671
Molecular FormulaC15H10ClF3N2O2S2
Molecular Weight406.84 g/mol
Exact Mass405.98
IUPAC NameN-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1c(Cl)cc(N=C=S)cc1C(F)(F)F
InChIInChI=1S/C15H10ClF3N2O2S2/c1-25(22,23)21-13-5-3-2-4-10(13)14-11(15(17,18)19)6-9(20-8-24)7-12(14)16/h2-7,21H,1H3
InChIKeyDQKDPISDTAKPLF-UHFFFAOYSA-N
XLogP5.13
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide (CID 90391671) is N-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1-c1c(Cl)cc(N=C=S)cc1C(F)(F)F.
What is the InChIKey of N-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide?
The InChIKey is DQKDPISDTAKPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O2S2/c1-25(22,23)21-13-5-3-2-4-10(13)14-11(15(17,18)19)6-9(20-8-24)7-12(14)16/h2-7,21H,1H3.
What are the key properties of N-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide?
N-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide has a molecular weight of 406.84 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 90391671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).