N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

C19H22N2O3S2 — CID 133207661

IUPACN-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NC(C)c3ccccc3C)ccc21
InChIInChI=1S/C19H22N2O3S2/c1-4-11-21-17-10-9-15(12-18(17)25-19(21)22)26(23,24)20-14(3)16-8-6-5-7-13(16)2/h5-10,12,14,20H,4,11H2,1-3H3
InChIKeyGEXJMYNLKDMYFM-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.82
Rot. Bonds6

About N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 133207661) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
PubChem CID133207661
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC NameN-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NC(C)c3ccccc3C)ccc21
InChIInChI=1S/C19H22N2O3S2/c1-4-11-21-17-10-9-15(12-18(17)25-19(21)22)26(23,24)20-14(3)16-8-6-5-7-13(16)2/h5-10,12,14,20H,4,11H2,1-3H3
InChIKeyGEXJMYNLKDMYFM-UHFFFAOYSA-N
XLogP3.82
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 133220456
N-[(1R)-1-(2-methylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733682
2-oxo-N-(2-propan-2-ylphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735989
3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133207688
N-(2-ethyl-6-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736009
N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738440
2-oxo-N-(2-propan-2-yloxyphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738641
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738138
3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 133220460
3-[(4-chlorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100752311
3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133190078
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 133207661) is N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)NC(C)c3ccccc3C)ccc21.
What is the InChIKey of N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is GEXJMYNLKDMYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-4-11-21-17-10-9-15(12-18(17)25-19(21)22)26(23,24)20-14(3)16-8-6-5-7-13(16)2/h5-10,12,14,20H,4,11H2,1-3H3.
What are the key properties of N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 390.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133207661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).