N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide

C21H18ClNO3S3 — CID 23654698

IUPACN-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(c1sc2ccc(Cl)cc2c1-c1cccs1)N(CCO)Cc1ccccc1
InChIInChI=1S/C21H18ClNO3S3/c22-16-8-9-18-17(13-16)20(19-7-4-12-27-19)21(28-18)29(25,26)23(10-11-24)14-15-5-2-1-3-6-15/h1-9,12-13,24H,10-11,14H2
InChIKeyQYZLPAUFAXXZTA-UHFFFAOYSA-N
MW464.03 g/mol
LogP5.47
Rot. Bonds7

About N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide

N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide (PubChem CID 23654698) has the molecular formula C21H18ClNO3S3 and a molecular weight of 464.03 g/mol. Its IUPAC name is N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide
PubChem CID23654698
Molecular FormulaC21H18ClNO3S3
Molecular Weight464.03 g/mol
Exact Mass463.01
IUPAC NameN-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(c1sc2ccc(Cl)cc2c1-c1cccs1)N(CCO)Cc1ccccc1
InChIInChI=1S/C21H18ClNO3S3/c22-16-8-9-18-17(13-16)20(19-7-4-12-27-19)21(28-18)29(25,26)23(10-11-24)14-15-5-2-1-3-6-15/h1-9,12-13,24H,10-11,14H2
InChIKeyQYZLPAUFAXXZTA-UHFFFAOYSA-N
XLogP5.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.03
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide (CID 23654698) is N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide is O=S(=O)(c1sc2ccc(Cl)cc2c1-c1cccs1)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide?
The InChIKey is QYZLPAUFAXXZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3S3/c22-16-8-9-18-17(13-16)20(19-7-4-12-27-19)21(28-18)29(25,26)23(10-11-24)14-15-5-2-1-3-6-15/h1-9,12-13,24H,10-11,14H2.
What are the key properties of N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide?
N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide has a molecular weight of 464.03 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 23654698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).