N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride

C27H37ClN4O5S2 — CID 24892417

IUPACN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)nc12.Cl
InChIInChI=1S/C27H36N4O5S2.ClH/c1-5-35-23-10-6-11-24-25(23)28-27(37-24)31(17-8-16-29(2)3)26(32)20-12-14-22(15-13-20)38(33,34)30(4)19-21-9-7-18-36-21;/h6,10-15,21H,5,7-9,16-19H2,1-4H3;1H
InChIKeyNBMJOWHHAFJKKZ-UHFFFAOYSA-N
MW597.20 g/mol
LogP4.51
Rot. Bonds12

About N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride (PubChem CID 24892417) has the molecular formula C27H37ClN4O5S2 and a molecular weight of 597.20 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
PubChem CID24892417
Molecular FormulaC27H37ClN4O5S2
Molecular Weight597.20 g/mol
Exact Mass596.19
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)nc12.Cl
InChIInChI=1S/C27H36N4O5S2.ClH/c1-5-35-23-10-6-11-24-25(23)28-27(37-24)31(17-8-16-29(2)3)26(32)20-12-14-22(15-13-20)38(33,34)30(4)19-21-9-7-18-36-21;/h6,10-15,21H,5,7-9,16-19H2,1-4H3;1H
InChIKeyNBMJOWHHAFJKKZ-UHFFFAOYSA-N
XLogP4.51
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.20
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride (CID 24892417) is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride is CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)nc12.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?
The InChIKey is NBMJOWHHAFJKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5S2.ClH/c1-5-35-23-10-6-11-24-25(23)28-27(37-24)31(17-8-16-29(2)3)26(32)20-12-14-22(15-13-20)38(33,34)30(4)19-21-9-7-18-36-21;/h6,10-15,21H,5,7-9,16-19H2,1-4H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride has a molecular weight of 597.20 g/mol, XLogP of 4.51, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride is sourced from PubChem (CID 24892417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).