3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride

C23H30ClN3O5S2 — CID 24892573

IUPAC3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride
SMILESCOc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12.Cl
InChIInChI=1S/C23H29N3O5S2.ClH/c1-25(2)14-8-15-26(20(27)13-16-33(28,29)17-9-6-5-7-10-17)23-24-21-18(30-3)11-12-19(31-4)22(21)32-23;/h5-7,9-12H,8,13-16H2,1-4H3;1H
InChIKeyVZFLLYUEIZUHFY-UHFFFAOYSA-N
MW528.10 g/mol
LogP3.88
Rot. Bonds11

About 3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride

3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride (PubChem CID 24892573) has the molecular formula C23H30ClN3O5S2 and a molecular weight of 528.10 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride
PubChem CID24892573
Molecular FormulaC23H30ClN3O5S2
Molecular Weight528.10 g/mol
Exact Mass527.13
IUPAC Name3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride
SMILESCOc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12.Cl
InChIInChI=1S/C23H29N3O5S2.ClH/c1-25(2)14-8-15-26(20(27)13-16-33(28,29)17-9-6-5-7-10-17)23-24-21-18(30-3)11-12-19(31-4)22(21)32-23;/h5-7,9-12H,8,13-16H2,1-4H3;1H
InChIKeyVZFLLYUEIZUHFY-UHFFFAOYSA-N
XLogP3.88
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.10
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride?
The IUPAC name of 3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride (CID 24892573) is 3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride?
The canonical SMILES for 3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride is COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12.Cl.
What is the InChIKey of 3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride?
The InChIKey is VZFLLYUEIZUHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2.ClH/c1-25(2)14-8-15-26(20(27)13-16-33(28,29)17-9-6-5-7-10-17)23-24-21-18(30-3)11-12-19(31-4)22(21)32-23;/h5-7,9-12H,8,13-16H2,1-4H3;1H.
What are the key properties of 3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride?
3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride has a molecular weight of 528.10 g/mol, XLogP of 3.88, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride is sourced from PubChem (CID 24892573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).