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

C27H39ClN4O5S3 — CID 44947678

IUPAC4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.Cl
InChIInChI=1S/C27H38N4O5S3.ClH/c1-6-8-16-30(17-9-7-2)39(35,36)22-12-10-21(11-13-22)26(32)31(19-18-29(3)4)27-28-24-15-14-23(38(5,33)34)20-25(24)37-27;/h10-15,20H,6-9,16-19H2,1-5H3;1H
InChIKeyPXCZMTLPOORIIR-UHFFFAOYSA-N
MW631.29 g/mol
LogP4.92
Rot. Bonds14

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

4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44947678) has the molecular formula C27H39ClN4O5S3 and a molecular weight of 631.29 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44947678
Molecular FormulaC27H39ClN4O5S3
Molecular Weight631.29 g/mol
Exact Mass630.18
IUPAC Name4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.Cl
InChIInChI=1S/C27H38N4O5S3.ClH/c1-6-8-16-30(17-9-7-2)39(35,36)22-12-10-21(11-13-22)26(32)31(19-18-29(3)4)27-28-24-15-14-23(38(5,33)34)20-25(24)37-27;/h10-15,20H,6-9,16-19H2,1-5H3;1H
InChIKeyPXCZMTLPOORIIR-UHFFFAOYSA-N
XLogP4.92
TPSA107.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.29
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947254
N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947669
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 43958859
4-[butyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43962869
4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929857
4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18589749
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
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923709
4-(dibutylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44924863
4-(dibutylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43959203
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44947631

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44947678) is 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.Cl.
What is the InChIKey of 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is PXCZMTLPOORIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5S3.ClH/c1-6-8-16-30(17-9-7-2)39(35,36)22-12-10-21(11-13-22)26(32)31(19-18-29(3)4)27-28-24-15-14-23(38(5,33)34)20-25(24)37-27;/h10-15,20H,6-9,16-19H2,1-5H3;1H.
What are the key properties of 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 631.29 g/mol, XLogP of 4.92, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44947678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).