N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide

C17H18N2O5S2 — CID 15998071

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC
InChIInChI=1S/C17H18N2O5S2/c1-23-14-6-3-11(9-15(14)24-2)7-8-18-26(21,22)12-4-5-13-16(10-12)25-17(20)19-13/h3-6,9-10,18H,7-8H2,1-2H3,(H,19,20)
InChIKeyMQJQLNONNLJDLK-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.13
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide (PubChem CID 15998071) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
PubChem CID15998071
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC
InChIInChI=1S/C17H18N2O5S2/c1-23-14-6-3-11(9-15(14)24-2)7-8-18-26(21,22)12-4-5-13-16(10-12)25-17(20)19-13/h3-6,9-10,18H,7-8H2,1-2H3,(H,19,20)
InChIKeyMQJQLNONNLJDLK-UHFFFAOYSA-N
XLogP2.13
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1148827
4-[(2R)-butan-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 25467365
5-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 25179868
methyl 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoate
CID 31701712
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 24792691
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 3240137
3-chloro-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 37478572
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid
CID 99984969
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 94143746
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-methylbenzenesulfonamide
CID 848320
3-chloro-4-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 1254752

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide (CID 15998071) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide is COc1ccc(CCNS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
The InChIKey is MQJQLNONNLJDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-23-14-6-3-11(9-15(14)24-2)7-8-18-26(21,22)12-4-5-13-16(10-12)25-17(20)19-13/h3-6,9-10,18H,7-8H2,1-2H3,(H,19,20).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide has a molecular weight of 394.47 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 15998071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).