N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide

C16H22N2O3S2 — CID 50810473

IUPACN-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
SMILESCC(C)CCNC(=O)c1cc2cc(N(C)S(C)(=O)=O)ccc2s1
InChIInChI=1S/C16H22N2O3S2/c1-11(2)7-8-17-16(19)15-10-12-9-13(5-6-14(12)22-15)18(3)23(4,20)21/h5-6,9-11H,7-8H2,1-4H3,(H,17,19)
InChIKeyUUPBZVQUZUMTFN-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.07
Rot. Bonds6

About N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide

N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide (PubChem CID 50810473) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
PubChem CID50810473
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC NameN-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
SMILESCC(C)CCNC(=O)c1cc2cc(N(C)S(C)(=O)=O)ccc2s1
InChIInChI=1S/C16H22N2O3S2/c1-11(2)7-8-17-16(19)15-10-12-9-13(5-6-14(12)22-15)18(3)23(4,20)21/h5-6,9-11H,7-8H2,1-4H3,(H,17,19)
InChIKeyUUPBZVQUZUMTFN-UHFFFAOYSA-N
XLogP3.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide (CID 50810473) is N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide is CC(C)CCNC(=O)c1cc2cc(N(C)S(C)(=O)=O)ccc2s1.
What is the InChIKey of N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide?
The InChIKey is UUPBZVQUZUMTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-11(2)7-8-17-16(19)15-10-12-9-13(5-6-14(12)22-15)18(3)23(4,20)21/h5-6,9-11H,7-8H2,1-4H3,(H,17,19).
What are the key properties of N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide?
N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide has a molecular weight of 354.50 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 50810473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).