N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

C21H24N2O3S2 — CID 133186085

IUPACN-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H24N2O3S2/c1-13(2)23-19-10-9-18(12-20(19)27-21(23)24)28(25,26)22-14(3)16-8-7-15-5-4-6-17(15)11-16/h7-14,22H,4-6H2,1-3H3
InChIKeyNWQHYHBCLIOYIL-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.17
Rot. Bonds5

About N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 133186085) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
PubChem CID133186085
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC NameN-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H24N2O3S2/c1-13(2)23-19-10-9-18(12-20(19)27-21(23)24)28(25,26)22-14(3)16-8-7-15-5-4-6-17(15)11-16/h7-14,22H,4-6H2,1-3H3
InChIKeyNWQHYHBCLIOYIL-UHFFFAOYSA-N
XLogP4.17
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733167
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]naphthalene-2-sulfonamide
CID 133188833
N-[(1R)-1-(2-methylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733682
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100732739
N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100731983
N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 94501246
N-(3,5-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728193
N-[1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207594
2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide
CID 100731713
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzenesulfonamide
CID 127131113
N-[4-[[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]sulfamoyl]phenyl]acetamide
CID 94501255

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 133186085) is N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is CC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccc2c(c1)CCC2.
What is the InChIKey of N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is NWQHYHBCLIOYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-13(2)23-19-10-9-18(12-20(19)27-21(23)24)28(25,26)22-14(3)16-8-7-15-5-4-6-17(15)11-16/h7-14,22H,4-6H2,1-3H3.
What are the key properties of N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 416.57 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133186085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).