N-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide

C17H17BrN2O4S2 — CID 23433428

IUPACN-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide
SMILESCOC(c1nc2ccccc2s1)C(CO)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O4S2/c1-24-16(17-19-13-4-2-3-5-15(13)25-17)14(10-21)20-26(22,23)12-8-6-11(18)7-9-12/h2-9,14,16,20-21H,10H2,1H3
InChIKeyMNYICBOULIEHIL-UHFFFAOYSA-N
MW457.37 g/mol
LogP3.09
Rot. Bonds7

About N-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide

N-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide (PubChem CID 23433428) has the molecular formula C17H17BrN2O4S2 and a molecular weight of 457.37 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide
PubChem CID23433428
Molecular FormulaC17H17BrN2O4S2
Molecular Weight457.37 g/mol
Exact Mass455.98
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide
SMILESCOC(c1nc2ccccc2s1)C(CO)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O4S2/c1-24-16(17-19-13-4-2-3-5-15(13)25-17)14(10-21)20-26(22,23)12-8-6-11(18)7-9-12/h2-9,14,16,20-21H,10H2,1H3
InChIKeyMNYICBOULIEHIL-UHFFFAOYSA-N
XLogP3.09
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide
CID 8801960
4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide
CID 68542469
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 46451612
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46452295
N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide
CID 31100943
4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide
CID 68543624
4-bromo-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 10472170
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
(2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
CID 2340139
N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 73191893
1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine
CID 43314644

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide (CID 23433428) is N-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide is COC(c1nc2ccccc2s1)C(CO)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide?
The InChIKey is MNYICBOULIEHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4S2/c1-24-16(17-19-13-4-2-3-5-15(13)25-17)14(10-21)20-26(22,23)12-8-6-11(18)7-9-12/h2-9,14,16,20-21H,10H2,1H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide?
N-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide has a molecular weight of 457.37 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)-3-hydroxy-1-methoxypropan-2-yl]-4-bromobenzenesulfonamide is sourced from PubChem (CID 23433428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).