N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide

C24H21BrN2O3S2 — CID 17246628

IUPACN-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(c2ccc3sc(C(=O)Nc4ccc(Br)cc4)cc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H21BrN2O3S2/c1-16-3-5-17(6-4-16)15-27(32(2,29)30)21-11-12-22-18(13-21)14-23(31-22)24(28)26-20-9-7-19(25)8-10-20/h3-14H,15H2,1-2H3,(H,26,28)
InChIKeyDPBNLAWWDXREPN-UHFFFAOYSA-N
MW529.48 g/mol
LogP6.19
Rot. Bonds6

About N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide

N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide (PubChem CID 17246628) has the molecular formula C24H21BrN2O3S2 and a molecular weight of 529.48 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
PubChem CID17246628
Molecular FormulaC24H21BrN2O3S2
Molecular Weight529.48 g/mol
Exact Mass528.02
IUPAC NameN-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(c2ccc3sc(C(=O)Nc4ccc(Br)cc4)cc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H21BrN2O3S2/c1-16-3-5-17(6-4-16)15-27(32(2,29)30)21-11-12-22-18(13-21)14-23(31-22)24(28)26-20-9-7-19(25)8-10-20/h3-14H,15H2,1-2H3,(H,26,28)
InChIKeyDPBNLAWWDXREPN-UHFFFAOYSA-N
XLogP6.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246611
N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246727
N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246614
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 17246595
N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246618
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246738
N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246656
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
CID 17246686
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246944
5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide
CID 100767829
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246939
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide (CID 17246628) is N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide is Cc1ccc(CN(c2ccc3sc(C(=O)Nc4ccc(Br)cc4)cc3c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is DPBNLAWWDXREPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O3S2/c1-16-3-5-17(6-4-16)15-27(32(2,29)30)21-11-12-22-18(13-21)14-23(31-22)24(28)26-20-9-7-19(25)8-10-20/h3-14H,15H2,1-2H3,(H,26,28).
What are the key properties of N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 529.48 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).