3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide

C17H20N2O3S2 — CID 7189633

IUPAC3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
SMILESC[C@H]1CCc2nc(NC(=O)CCS(=O)(=O)c3ccccc3)sc2C1
InChIInChI=1S/C17H20N2O3S2/c1-12-7-8-14-15(11-12)23-17(18-14)19-16(20)9-10-24(21,22)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,18,19,20)/t12-/m0/s1
InChIKeyMSIUTKUSPGTYQX-LBPRGKRZSA-N
MW364.49 g/mol
LogP3.07
Rot. Bonds5

About 3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide

3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide (PubChem CID 7189633) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
PubChem CID7189633
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
SMILESC[C@H]1CCc2nc(NC(=O)CCS(=O)(=O)c3ccccc3)sc2C1
InChIInChI=1S/C17H20N2O3S2/c1-12-7-8-14-15(11-12)23-17(18-14)19-16(20)9-10-24(21,22)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,18,19,20)/t12-/m0/s1
InChIKeyMSIUTKUSPGTYQX-LBPRGKRZSA-N
XLogP3.07
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxyphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 18585858
4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide
CID 41411688
3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 5310254
3-(benzylcarbamoylamino)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 24586311
3-(benzenesulfonyl)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)propanamide
CID 90532543
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43981130
3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
CID 7254576
2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18561001
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 16559289
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148
2-amino-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 119271168

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide (CID 7189633) is 3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide is C[C@H]1CCc2nc(NC(=O)CCS(=O)(=O)c3ccccc3)sc2C1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is MSIUTKUSPGTYQX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-12-7-8-14-15(11-12)23-17(18-14)19-16(20)9-10-24(21,22)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,18,19,20)/t12-/m0/s1.
What are the key properties of 3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide?
3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 364.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 7189633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).