5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide

C21H13Cl2F3N2O5S4 — CID 70131358

IUPAC5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc(Cl)s2)ccc1NS(=O)(=O)c1ccc(Cl)s1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H13Cl2F3N2O5S4/c22-18-8-7-17(34-18)12-1-6-15(27-37(31,32)20-10-9-19(23)35-20)16(11-12)28-36(29,30)14-4-2-13(3-5-14)33-21(24,25)26/h1-11,27-28H
InChIKeyDFMDCBZMCSYAPY-UHFFFAOYSA-N
MW629.51 g/mol
LogP7.28
Rot. Bonds8

About 5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide

5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide (PubChem CID 70131358) has the molecular formula C21H13Cl2F3N2O5S4 and a molecular weight of 629.51 g/mol. Its IUPAC name is 5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
PubChem CID70131358
Molecular FormulaC21H13Cl2F3N2O5S4
Molecular Weight629.51 g/mol
Exact Mass627.90
IUPAC Name5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc(Cl)s2)ccc1NS(=O)(=O)c1ccc(Cl)s1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H13Cl2F3N2O5S4/c22-18-8-7-17(34-18)12-1-6-15(27-37(31,32)20-10-9-19(23)35-20)16(11-12)28-36(29,30)14-4-2-13(3-5-14)33-21(24,25)26/h1-11,27-28H
InChIKeyDFMDCBZMCSYAPY-UHFFFAOYSA-N
XLogP7.28
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.51
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide (CID 70131358) is 5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide is O=S(=O)(Nc1cc(-c2ccc(Cl)s2)ccc1NS(=O)(=O)c1ccc(Cl)s1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
The InChIKey is DFMDCBZMCSYAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N2O5S4/c22-18-8-7-17(34-18)12-1-6-15(27-37(31,32)20-10-9-19(23)35-20)16(11-12)28-36(29,30)14-4-2-13(3-5-14)33-21(24,25)26/h1-11,27-28H.
What are the key properties of 5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide has a molecular weight of 629.51 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(5-chlorothiophen-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 70131358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).