3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C16H18BrN3O3S2 — CID 42333927

IUPAC3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H18BrN3O3S2/c17-11-5-7-12(8-6-11)25(22,23)18-10-9-15(21)20-16-19-13-3-1-2-4-14(13)24-16/h5-8,18H,1-4,9-10H2,(H,19,20,21)
InChIKeyPJVQFIQSRDJVQK-UHFFFAOYSA-N
MW444.38 g/mol
LogP3.09
Rot. Bonds6

About 3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 42333927) has the molecular formula C16H18BrN3O3S2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID42333927
Molecular FormulaC16H18BrN3O3S2
Molecular Weight444.38 g/mol
Exact Mass443.00
IUPAC Name3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H18BrN3O3S2/c17-11-5-7-12(8-6-11)25(22,23)18-10-9-15(21)20-16-19-13-3-1-2-4-14(13)24-16/h5-8,18H,1-4,9-10H2,(H,19,20,21)
InChIKeyPJVQFIQSRDJVQK-UHFFFAOYSA-N
XLogP3.09
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 24611804
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 4857704
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 30254375
4-(2-methoxyethylsulfamoyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43054170
3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 5310254
4-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3715134
3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 141421085
ethyl 2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17192519
3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 82034009
3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17192467
3-[(4-bromophenyl)sulfonylamino]-N-pyridin-4-ylpropanamide
CID 17192375
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-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 42333927) is 3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is O=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is PJVQFIQSRDJVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3S2/c17-11-5-7-12(8-6-11)25(22,23)18-10-9-15(21)20-16-19-13-3-1-2-4-14(13)24-16/h5-8,18H,1-4,9-10H2,(H,19,20,21).
What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 444.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 42333927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).