4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C27H39ClN4O3S3 — CID 44947254

IUPAC4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(SC)cc3s2)cc1.Cl
InChIInChI=1S/C27H38N4O3S3.ClH/c1-6-8-16-30(17-9-7-2)37(33,34)23-13-10-21(11-14-23)26(32)31(19-18-29(3)4)27-28-24-15-12-22(35-5)20-25(24)36-27;/h10-15,20H,6-9,16-19H2,1-5H3;1H
InChIKeyULCLLPIGSIUWGF-UHFFFAOYSA-N
MW599.29 g/mol
LogP6.24
Rot. Bonds14

About 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44947254) has the molecular formula C27H39ClN4O3S3 and a molecular weight of 599.29 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44947254
Molecular FormulaC27H39ClN4O3S3
Molecular Weight599.29 g/mol
Exact Mass598.19
IUPAC Name4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(SC)cc3s2)cc1.Cl
InChIInChI=1S/C27H38N4O3S3.ClH/c1-6-8-16-30(17-9-7-2)37(33,34)23-13-10-21(11-14-23)26(32)31(19-18-29(3)4)27-28-24-15-12-22(35-5)20-25(24)36-27;/h10-15,20H,6-9,16-19H2,1-5H3;1H
InChIKeyULCLLPIGSIUWGF-UHFFFAOYSA-N
XLogP6.24
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.29
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947205
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947678
4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929857
4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947181
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 43958859
4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44947541
4-[butyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43962869
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44947202
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dipropylsulfamoyl)benzamide;hydrochloride
CID 44929891
4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43963434
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
CID 44947314
4-(dibutylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43959203

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44947254) is 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(SC)cc3s2)cc1.Cl.
What is the InChIKey of 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is ULCLLPIGSIUWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S3.ClH/c1-6-8-16-30(17-9-7-2)37(33,34)23-13-10-21(11-14-23)26(32)31(19-18-29(3)4)27-28-24-15-12-22(35-5)20-25(24)36-27;/h10-15,20H,6-9,16-19H2,1-5H3;1H.
What are the key properties of 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 599.29 g/mol, XLogP of 6.24, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44947254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).