N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H26N2O3S2 — CID 7948713

IUPACN-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C20H26N2O3S2/c1-3-4-13-22(2)27(24,25)17-11-9-16(10-12-17)21-20(23)19-14-15-7-5-6-8-18(15)26-19/h9-12,14H,3-8,13H2,1-2H3,(H,21,23)
InChIKeyNMKHYHIQHMIPPI-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.30
Rot. Bonds7

About N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7948713) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7948713
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC NameN-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C20H26N2O3S2/c1-3-4-13-22(2)27(24,25)17-11-9-16(10-12-17)21-20(23)19-14-15-7-5-6-8-18(15)26-19/h9-12,14H,3-8,13H2,1-2H3,(H,21,23)
InChIKeyNMKHYHIQHMIPPI-UHFFFAOYSA-N
XLogP4.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011474
4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide
CID 24554075
N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9034844
N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 31416820
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801
N-[4-[butyl(methyl)sulfamoyl]phenyl]-3-methylbenzamide
CID 7948731
N-(4-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926337
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 16608865
S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate
CID 56579842
N-[4-(2-methylpropanoylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26286826
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 37438512
(5R)-N-[4-(dimethylsulfamoyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26196137

Frequently Asked Questions

What is the IUPAC name of N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7948713) is N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCCCN(C)S(=O)(=O)c1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1.
What is the InChIKey of N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is NMKHYHIQHMIPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-3-4-13-22(2)27(24,25)17-11-9-16(10-12-17)21-20(23)19-14-15-7-5-6-8-18(15)26-19/h9-12,14H,3-8,13H2,1-2H3,(H,21,23).
What are the key properties of N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 406.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7948713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).