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

C16H18N2O3S2 — CID 5310254

IUPAC3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H18N2O3S2/c19-15(10-11-23(20,21)12-6-2-1-3-7-12)18-16-17-13-8-4-5-9-14(13)22-16/h1-3,6-7H,4-5,8-11H2,(H,17,18,19)
InChIKeySIHKPXDTNGFDMH-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.82
Rot. Bonds5

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

3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 5310254) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID5310254
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H18N2O3S2/c19-15(10-11-23(20,21)12-6-2-1-3-7-12)18-16-17-13-8-4-5-9-14(13)22-16/h1-3,6-7H,4-5,8-11H2,(H,17,18,19)
InChIKeySIHKPXDTNGFDMH-UHFFFAOYSA-N
XLogP2.82
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
CID 7189633
3-(benzenesulfonyl)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)propanamide
CID 90532543
3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 141421085
3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 82034009
2-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2931402
3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 42333927
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2-hydroxyphenyl)propanamide
CID 33039912
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-thiophen-2-ylbutanamide
CID 2998856
3-[(4-chlorophenyl)sulfonylamino]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 24611804
3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
CID 7202553
3-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 2931255
2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 6466381

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 5310254) is 3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is SIHKPXDTNGFDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c19-15(10-11-23(20,21)12-6-2-1-3-7-12)18-16-17-13-8-4-5-9-14(13)22-16/h1-3,6-7H,4-5,8-11H2,(H,17,18,19).
What are the key properties of 3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 350.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 5310254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).