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

C18H18ClNO3S2 — CID 68743674

IUPACN-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)N(CCO)Cc2ccccc2)sc2ccc(Cl)cc12
InChIInChI=1S/C18H18ClNO3S2/c1-13-16-11-15(19)7-8-17(16)24-18(13)25(22,23)20(9-10-21)12-14-5-3-2-4-6-14/h2-8,11,21H,9-10,12H2,1H3
InChIKeySXCIRSCFNZKSER-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.05
Rot. Bonds6

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

N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 68743674) has the molecular formula C18H18ClNO3S2 and a molecular weight of 395.93 g/mol. Its IUPAC name is N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID68743674
Molecular FormulaC18H18ClNO3S2
Molecular Weight395.93 g/mol
Exact Mass395.04
IUPAC NameN-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)N(CCO)Cc2ccccc2)sc2ccc(Cl)cc12
InChIInChI=1S/C18H18ClNO3S2/c1-13-16-11-15(19)7-8-17(16)24-18(13)25(22,23)20(9-10-21)12-14-5-3-2-4-6-14/h2-8,11,21H,9-10,12H2,1H3
InChIKeySXCIRSCFNZKSER-UHFFFAOYSA-N
XLogP4.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide
CID 86608155
N-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide
CID 51352564
5-chloro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713277
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713396
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 58713137
N-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 142630738
N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 668951
2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid
CID 71146162
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
CID 58713312
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone
CID 146010828

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide (CID 68743674) is N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)N(CCO)Cc2ccccc2)sc2ccc(Cl)cc12.
What is the InChIKey of N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is SXCIRSCFNZKSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S2/c1-13-16-11-15(19)7-8-17(16)24-18(13)25(22,23)20(9-10-21)12-14-5-3-2-4-6-14/h2-8,11,21H,9-10,12H2,1H3.
What are the key properties of N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide?
N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 395.93 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 68743674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).