N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide

C20H22N2O3S2 — CID 50810660

IUPACN-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)N(C)Cc3ccccc3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C20H22N2O3S2/c1-4-22(27(3,24)25)17-10-11-18-16(12-17)13-19(26-18)20(23)21(2)14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3
InChIKeyIIWKQVFHJGCSBR-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.96
Rot. Bonds6

About N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide

N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 50810660) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID50810660
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC NameN-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)N(C)Cc3ccccc3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C20H22N2O3S2/c1-4-22(27(3,24)25)17-10-11-18-16(12-17)13-19(26-18)20(23)21(2)14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3
InChIKeyIIWKQVFHJGCSBR-UHFFFAOYSA-N
XLogP3.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246656
N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
CID 17246960
5-[benzyl(methylsulfonyl)amino]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 50810462
N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246618
5-[ethyl(methylsulfonyl)amino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 50810536
N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 17246660
N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246611
5-[ethylsulfonyl(methyl)amino]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 50810537
N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 39859920
N-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 47112744
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 17246595
N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246727

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide (CID 50810660) is N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide is CCN(c1ccc2sc(C(=O)N(C)Cc3ccccc3)cc2c1)S(C)(=O)=O.
What is the InChIKey of N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is IIWKQVFHJGCSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-4-22(27(3,24)25)17-10-11-18-16(12-17)13-19(26-18)20(23)21(2)14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3.
What are the key properties of N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide?
N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 50810660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).