5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide

C27H25F2N3O4S2 — CID 53320542

IUPAC5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(F)cc(F)cc34)cc2)cc1
InChIInChI=1S/C27H25F2N3O4S2/c1-16-4-10-20(11-5-16)38(35,36)31-27(34)30-13-12-17-6-8-18(9-7-17)23-21-14-19(28)15-22(29)24(21)37-25(23)26(33)32(2)3/h4-11,14-15H,12-13H2,1-3H3,(H2,30,31,34)
InChIKeyFXQPEZRIFBHRPA-UHFFFAOYSA-N
MW557.64 g/mol
LogP5.09
Rot. Bonds7

About 5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide

5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 53320542) has the molecular formula C27H25F2N3O4S2 and a molecular weight of 557.64 g/mol. Its IUPAC name is 5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID53320542
Molecular FormulaC27H25F2N3O4S2
Molecular Weight557.64 g/mol
Exact Mass557.13
IUPAC Name5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(F)cc(F)cc34)cc2)cc1
InChIInChI=1S/C27H25F2N3O4S2/c1-16-4-10-20(11-5-16)38(35,36)31-27(34)30-13-12-17-6-8-18(9-7-17)23-21-14-19(28)15-22(29)24(21)37-25(23)26(33)32(2)3/h4-11,14-15H,12-13H2,1-3H3,(H2,30,31,34)
InChIKeyFXQPEZRIFBHRPA-UHFFFAOYSA-N
XLogP5.09
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide (CID 53320542) is 5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(F)cc(F)cc34)cc2)cc1.
What is the InChIKey of 5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FXQPEZRIFBHRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O4S2/c1-16-4-10-20(11-5-16)38(35,36)31-27(34)30-13-12-17-6-8-18(9-7-17)23-21-14-19(28)15-22(29)24(21)37-25(23)26(33)32(2)3/h4-11,14-15H,12-13H2,1-3H3,(H2,30,31,34).
What are the key properties of 5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 557.64 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 53320542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).