N-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide

C25H21ClF3NO2S — CID 144758997

IUPACN-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide
SMILESC/C=C\c1cc(SCc2ccccc2)ccc1N(C=O)c1cc(Cl)c(C(F)(F)F)cc1OC
InChIInChI=1S/C25H21ClF3NO2S/c1-3-7-18-12-19(33-15-17-8-5-4-6-9-17)10-11-22(18)30(16-31)23-14-21(26)20(25(27,28)29)13-24(23)32-2/h3-14,16H,15H2,1-2H3/b7-3-
InChIKeyOTHQBYZDTMSYNQ-CLTKARDFSA-N
MW491.96 g/mol
LogP7.99
Rot. Bonds8

About N-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide

N-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide (PubChem CID 144758997) has the molecular formula C25H21ClF3NO2S and a molecular weight of 491.96 g/mol. Its IUPAC name is N-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide.

Molecular Properties

Compound NameN-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide
PubChem CID144758997
Molecular FormulaC25H21ClF3NO2S
Molecular Weight491.96 g/mol
Exact Mass491.09
IUPAC NameN-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide
SMILESC/C=C\c1cc(SCc2ccccc2)ccc1N(C=O)c1cc(Cl)c(C(F)(F)F)cc1OC
InChIInChI=1S/C25H21ClF3NO2S/c1-3-7-18-12-19(33-15-17-8-5-4-6-9-17)10-11-22(18)30(16-31)23-14-21(26)20(25(27,28)29)13-24(23)32-2/h3-14,16H,15H2,1-2H3/b7-3-
InChIKeyOTHQBYZDTMSYNQ-CLTKARDFSA-N
XLogP7.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.96
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide?
The IUPAC name of N-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide (CID 144758997) is N-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide.
What is the SMILES notation for N-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide?
The canonical SMILES for N-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide is C/C=C\c1cc(SCc2ccccc2)ccc1N(C=O)c1cc(Cl)c(C(F)(F)F)cc1OC.
What is the InChIKey of N-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide?
The InChIKey is OTHQBYZDTMSYNQ-CLTKARDFSA-N. The full InChI is InChI=1S/C25H21ClF3NO2S/c1-3-7-18-12-19(33-15-17-8-5-4-6-9-17)10-11-22(18)30(16-31)23-14-21(26)20(25(27,28)29)13-24(23)32-2/h3-14,16H,15H2,1-2H3/b7-3-.
What are the key properties of N-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide?
N-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide has a molecular weight of 491.96 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-benzylsulfanyl-2-[(Z)-prop-1-enyl]phenyl]-N-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 144758997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).