N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide

C28H38BrN5O3S2 — CID 121038943

IUPACN-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
InChIInChI=1S/C28H38BrN5O3S2/c1-3-5-14-34(15-6-4-2)39(36,37)24-10-7-22(8-11-24)27(35)30-13-16-32-17-19-33(20-18-32)28-31-25-12-9-23(29)21-26(25)38-28/h7-12,21H,3-6,13-20H2,1-2H3,(H,30,35)
InChIKeyTUUFNLAFWLRBNP-UHFFFAOYSA-N
MW636.68 g/mol
LogP5.20
Rot. Bonds13

About N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide

N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide (PubChem CID 121038943) has the molecular formula C28H38BrN5O3S2 and a molecular weight of 636.68 g/mol. Its IUPAC name is N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide
PubChem CID121038943
Molecular FormulaC28H38BrN5O3S2
Molecular Weight636.68 g/mol
Exact Mass635.16
IUPAC NameN-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
InChIInChI=1S/C28H38BrN5O3S2/c1-3-5-14-34(15-6-4-2)39(36,37)24-10-7-22(8-11-24)27(35)30-13-16-32-17-19-33(20-18-32)28-31-25-12-9-23(29)21-26(25)38-28/h7-12,21H,3-6,13-20H2,1-2H3,(H,30,35)
InChIKeyTUUFNLAFWLRBNP-UHFFFAOYSA-N
XLogP5.20
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121038882
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide
CID 44896533
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44987825
4-(dibutylsulfamoyl)-N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121039073
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide
CID 44896541
N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
CID 44989891
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 121038937
methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate
CID 44896185
N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 121044269
4-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121044659
N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 16874792
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
CID 16873974

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide?
The IUPAC name of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide (CID 121038943) is N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide?
The canonical SMILES for N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1.
What is the InChIKey of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide?
The InChIKey is TUUFNLAFWLRBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrN5O3S2/c1-3-5-14-34(15-6-4-2)39(36,37)24-10-7-22(8-11-24)27(35)30-13-16-32-17-19-33(20-18-32)28-31-25-12-9-23(29)21-26(25)38-28/h7-12,21H,3-6,13-20H2,1-2H3,(H,30,35).
What are the key properties of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide?
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide has a molecular weight of 636.68 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide is sourced from PubChem (CID 121038943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).