3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide

C28H28ClN3O4S2 — CID 53323177

IUPAC3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)NS(=O)(=O)c4ccccc4Cl)cc3)c2c1
InChIInChI=1S/C28H28ClN3O4S2/c1-17-15-18(2)25-21(16-17)24(26(37-25)27(33)32(3)4)20-11-9-19(10-12-20)13-14-30-28(34)31-38(35,36)23-8-6-5-7-22(23)29/h5-12,15-16H,13-14H2,1-4H3,(H2,30,31,34)
InChIKeyBQLWDKQVDJDCRB-UHFFFAOYSA-N
MW570.14 g/mol
LogP5.77
Rot. Bonds7

About 3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide

3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide (PubChem CID 53323177) has the molecular formula C28H28ClN3O4S2 and a molecular weight of 570.14 g/mol. Its IUPAC name is 3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide
PubChem CID53323177
Molecular FormulaC28H28ClN3O4S2
Molecular Weight570.14 g/mol
Exact Mass569.12
IUPAC Name3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)NS(=O)(=O)c4ccccc4Cl)cc3)c2c1
InChIInChI=1S/C28H28ClN3O4S2/c1-17-15-18(2)25-21(16-17)24(26(37-25)27(33)32(3)4)20-11-9-19(10-12-20)13-14-30-28(34)31-38(35,36)23-8-6-5-7-22(23)29/h5-12,15-16H,13-14H2,1-4H3,(H2,30,31,34)
InChIKeyBQLWDKQVDJDCRB-UHFFFAOYSA-N
XLogP5.77
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.14
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide (CID 53323177) is 3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide is Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)NS(=O)(=O)c4ccccc4Cl)cc3)c2c1.
What is the InChIKey of 3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide?
The InChIKey is BQLWDKQVDJDCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4S2/c1-17-15-18(2)25-21(16-17)24(26(37-25)27(33)32(3)4)20-11-9-19(10-12-20)13-14-30-28(34)31-38(35,36)23-8-6-5-7-22(23)29/h5-12,15-16H,13-14H2,1-4H3,(H2,30,31,34).
What are the key properties of 3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide?
3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide has a molecular weight of 570.14 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 53323177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).