4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C27H37ClN4O4S2 — CID 24891957

IUPAC4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCOc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc2c1.Cl
InChIInChI=1S/C27H36N4O4S2.ClH/c1-29(2)17-8-18-31(27-28-24-19-22(35-4)13-16-25(24)36-27)26(32)20-11-14-23(15-12-20)37(33,34)30(3)21-9-6-5-7-10-21;/h11-16,19,21H,5-10,17-18H2,1-4H3;1H
InChIKeyXXCMENHKXYBUCL-UHFFFAOYSA-N
MW581.20 g/mol
LogP5.28
Rot. Bonds10

About 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 24891957) has the molecular formula C27H37ClN4O4S2 and a molecular weight of 581.20 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID24891957
Molecular FormulaC27H37ClN4O4S2
Molecular Weight581.20 g/mol
Exact Mass580.19
IUPAC Name4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCOc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc2c1.Cl
InChIInChI=1S/C27H36N4O4S2.ClH/c1-29(2)17-8-18-31(27-28-24-19-22(35-4)13-16-25(24)36-27)26(32)20-11-14-23(15-12-20)37(33,34)30(3)21-9-6-5-7-10-21;/h11-16,19,21H,5-10,17-18H2,1-4H3;1H
InChIKeyXXCMENHKXYBUCL-UHFFFAOYSA-N
XLogP5.28
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.20
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 24891957) is 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc2c1.Cl.
What is the InChIKey of 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is XXCMENHKXYBUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S2.ClH/c1-29(2)17-8-18-31(27-28-24-19-22(35-4)13-16-25(24)36-27)26(32)20-11-14-23(15-12-20)37(33,34)30(3)21-9-6-5-7-10-21;/h11-16,19,21H,5-10,17-18H2,1-4H3;1H.
What are the key properties of 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 581.20 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 24891957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).