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

C28H25ClF3N3O4S2 — CID 53321855

IUPAC7-chloro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(Cl)cc(C(F)(F)F)cc34)cc2)cc1
InChIInChI=1S/C28H25ClF3N3O4S2/c1-16-4-10-20(11-5-16)41(38,39)34-27(37)33-13-12-17-6-8-18(9-7-17)23-21-14-19(28(30,31)32)15-22(29)24(21)40-25(23)26(36)35(2)3/h4-11,14-15H,12-13H2,1-3H3,(H2,33,34,37)
InChIKeyMLWXAWHTWHMUAG-UHFFFAOYSA-N
MW624.11 g/mol
LogP6.48
Rot. Bonds7

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

7-chloro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 53321855) has the molecular formula C28H25ClF3N3O4S2 and a molecular weight of 624.11 g/mol. Its IUPAC name is 7-chloro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID53321855
Molecular FormulaC28H25ClF3N3O4S2
Molecular Weight624.11 g/mol
Exact Mass623.09
IUPAC Name7-chloro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(Cl)cc(C(F)(F)F)cc34)cc2)cc1
InChIInChI=1S/C28H25ClF3N3O4S2/c1-16-4-10-20(11-5-16)41(38,39)34-27(37)33-13-12-17-6-8-18(9-7-17)23-21-14-19(28(30,31)32)15-22(29)24(21)40-25(23)26(36)35(2)3/h4-11,14-15H,12-13H2,1-3H3,(H2,33,34,37)
InChIKeyMLWXAWHTWHMUAG-UHFFFAOYSA-N
XLogP6.48
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.11
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-chloro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 53321855) is 7-chloro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-chloro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-chloro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(Cl)cc(C(F)(F)F)cc34)cc2)cc1.
What is the InChIKey of 7-chloro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is MLWXAWHTWHMUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O4S2/c1-16-4-10-20(11-5-16)41(38,39)34-27(37)33-13-12-17-6-8-18(9-7-17)23-21-14-19(28(30,31)32)15-22(29)24(21)40-25(23)26(36)35(2)3/h4-11,14-15H,12-13H2,1-3H3,(H2,33,34,37).
What are the key properties of 7-chloro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
7-chloro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 624.11 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N,N-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 53321855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).