N-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide

C15H19NO3S2 — CID 106001128

IUPACN-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide
SMILESCC(C)(NS(=O)(=O)c1c(CO)sc2ccccc12)C1CC1
InChIInChI=1S/C15H19NO3S2/c1-15(2,10-7-8-10)16-21(18,19)14-11-5-3-4-6-12(11)20-13(14)9-17/h3-6,10,16-17H,7-9H2,1-2H3
InChIKeyZDIJJNTUNIZWAJ-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.86
Rot. Bonds5

About N-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide

N-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide (PubChem CID 106001128) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is N-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide
PubChem CID106001128
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC NameN-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide
SMILESCC(C)(NS(=O)(=O)c1c(CO)sc2ccccc12)C1CC1
InChIInChI=1S/C15H19NO3S2/c1-15(2,10-7-8-10)16-21(18,19)14-11-5-3-4-6-12(11)20-13(14)9-17/h3-6,10,16-17H,7-9H2,1-2H3
InChIKeyZDIJJNTUNIZWAJ-UHFFFAOYSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Hydroxymethyl-2-sulfamoylbenzo[b]thiophene
CID 13922873
2-(hydroxymethyl)-N-methyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-3-sulfonamide
CID 65729405
2-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophene-3-sulfonamide
CID 65738213
2-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1-benzothiophene-3-sulfonamide
CID 65743648
N-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide
CID 115409006
N-(2,2-difluoroethyl)-2-(hydroxymethyl)-N-methyl-1-benzothiophene-3-sulfonamide
CID 116318789
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)cyclopropanesulfonamide
CID 91630875
(R)-1-(1-benzothiophen-3-yl)-2-(mesylamino)-1-ethanol
CID 100725631
N-tert-butyl-5-butyl-3-[2-(hydroxymethyl)phenyl]thiophene-2-sulfonamide
CID 19389861
N-tert-butyl-5-butyl-3-[4-(hydroxymethyl)phenyl]thiophene-2-sulfonamide
CID 53649619
3-(4-Hydroxymethylphenyl)-5-iso-butyl-N-tert-butylthiophene-2-sulfonamide
CID 66775633
3-(3-Hydroxymethylphenyl)-5-iso-butyl-N-tert-butylthiophene-2-sulfonamide
CID 67004658

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide?
The IUPAC name of N-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide (CID 106001128) is N-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for N-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide?
The canonical SMILES for N-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide is CC(C)(NS(=O)(=O)c1c(CO)sc2ccccc12)C1CC1.
What is the InChIKey of N-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide?
The InChIKey is ZDIJJNTUNIZWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-15(2,10-7-8-10)16-21(18,19)14-11-5-3-4-6-12(11)20-13(14)9-17/h3-6,10,16-17H,7-9H2,1-2H3.
What are the key properties of N-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide?
N-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide has a molecular weight of 325.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylpropan-2-yl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 106001128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).