N-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide

C23H26ClF5N2O4S2 — CID 138554331

IUPACN-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide
SMILES[H]N=S(=O)(C1CC1)N(C(=O)c1cc(F)c(Oc2ccc(OC(F)(F)F)c(Cl)c2)cc1F)S(C)(C)C(C)(C)C
InChIInChI=1S/C23H26ClF5N2O4S2/c1-22(2,3)36(4,5)31(37(30,33)14-7-8-14)21(32)15-11-18(26)20(12-17(15)25)34-13-6-9-19(16(24)10-13)35-23(27,28)29/h6,9-12,14,30H,7-8H2,1-5H3
InChIKeyZZNBATKQOKLTEU-UHFFFAOYSA-N
MW589.05 g/mol
LogP7.65
Rot. Bonds7

About N-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide

N-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide (PubChem CID 138554331) has the molecular formula C23H26ClF5N2O4S2 and a molecular weight of 589.05 g/mol. Its IUPAC name is N-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide
PubChem CID138554331
Molecular FormulaC23H26ClF5N2O4S2
Molecular Weight589.05 g/mol
Exact Mass588.09
IUPAC NameN-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide
SMILES[H]N=S(=O)(C1CC1)N(C(=O)c1cc(F)c(Oc2ccc(OC(F)(F)F)c(Cl)c2)cc1F)S(C)(C)C(C)(C)C
InChIInChI=1S/C23H26ClF5N2O4S2/c1-22(2,3)36(4,5)31(37(30,33)14-7-8-14)21(32)15-11-18(26)20(12-17(15)25)34-13-6-9-19(16(24)10-13)35-23(27,28)29/h6,9-12,14,30H,7-8H2,1-5H3
InChIKeyZZNBATKQOKLTEU-UHFFFAOYSA-N
XLogP7.65
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.05
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide?
The IUPAC name of N-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide (CID 138554331) is N-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide.
What is the SMILES notation for N-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide?
The canonical SMILES for N-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide is [H]N=S(=O)(C1CC1)N(C(=O)c1cc(F)c(Oc2ccc(OC(F)(F)F)c(Cl)c2)cc1F)S(C)(C)C(C)(C)C.
What is the InChIKey of N-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide?
The InChIKey is ZZNBATKQOKLTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF5N2O4S2/c1-22(2,3)36(4,5)31(37(30,33)14-7-8-14)21(32)15-11-18(26)20(12-17(15)25)34-13-6-9-19(16(24)10-13)35-23(27,28)29/h6,9-12,14,30H,7-8H2,1-5H3.
What are the key properties of N-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide?
N-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide has a molecular weight of 589.05 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide is sourced from PubChem (CID 138554331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).