3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide

C14H18ClNO3S2 — CID 141094629

IUPAC3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(CC(C)O)S(=O)(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C14H18ClNO3S2/c1-3-8-16(9-10(2)17)21(18,19)14-13(15)11-6-4-5-7-12(11)20-14/h4-7,10,17H,3,8-9H2,1-2H3
InChIKeyNBXHQEGWQONWKJ-UHFFFAOYSA-N
MW347.89 g/mol
LogP3.34
Rot. Bonds6

About 3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide

3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide (PubChem CID 141094629) has the molecular formula C14H18ClNO3S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide
PubChem CID141094629
Molecular FormulaC14H18ClNO3S2
Molecular Weight347.89 g/mol
Exact Mass347.04
IUPAC Name3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(CC(C)O)S(=O)(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C14H18ClNO3S2/c1-3-8-16(9-10(2)17)21(18,19)14-13(15)11-6-4-5-7-12(11)20-14/h4-7,10,17H,3,8-9H2,1-2H3
InChIKeyNBXHQEGWQONWKJ-UHFFFAOYSA-N
XLogP3.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide (CID 141094629) is 3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide is CCCN(CC(C)O)S(=O)(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide?
The InChIKey is NBXHQEGWQONWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S2/c1-3-8-16(9-10(2)17)21(18,19)14-13(15)11-6-4-5-7-12(11)20-14/h4-7,10,17H,3,8-9H2,1-2H3.
What are the key properties of 3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide?
3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide has a molecular weight of 347.89 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 141094629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).