2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide

C20H22N2O3S2 — CID 100731713

IUPAC2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESCC(C)n1c(=O)sc2cc(S(=O)(=O)N[C@@H]3CCCc4ccccc43)ccc21
InChIInChI=1S/C20H22N2O3S2/c1-13(2)22-18-11-10-15(12-19(18)26-20(22)23)27(24,25)21-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,10-13,17,21H,5,7,9H2,1-2H3/t17-/m1/s1
InChIKeyDLQHWUAFKMKIRN-QGZVFWFLSA-N
MW402.54 g/mol
LogP4.00
Rot. Bonds4

About 2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide

2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 100731713) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide
PubChem CID100731713
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESCC(C)n1c(=O)sc2cc(S(=O)(=O)N[C@@H]3CCCc4ccccc43)ccc21
InChIInChI=1S/C20H22N2O3S2/c1-13(2)22-18-11-10-15(12-19(18)26-20(22)23)27(24,25)21-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,10-13,17,21H,5,7,9H2,1-2H3/t17-/m1/s1
InChIKeyDLQHWUAFKMKIRN-QGZVFWFLSA-N
XLogP4.00
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100727751
N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133186085
2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 8777909
2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide
CID 133207586
6-(2,3-dihydroindol-1-ylsulfonyl)-3-propan-2-yl-1,3-benzothiazol-2-one
CID 100731124
3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 43916531
3-bromo-4-methoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 30325571
N-(4-cyclopentyloxyphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100732894
4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927745
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4779685
N-(3-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728280

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide (CID 100731713) is 2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide is CC(C)n1c(=O)sc2cc(S(=O)(=O)N[C@@H]3CCCc4ccccc43)ccc21.
What is the InChIKey of 2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is DLQHWUAFKMKIRN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-13(2)22-18-11-10-15(12-19(18)26-20(22)23)27(24,25)21-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,10-13,17,21H,5,7,9H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide?
2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 402.54 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100731713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).