N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride

C24H31ClN4O4S2 — CID 24892585

IUPACN-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCOc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1.Cl
InChIInChI=1S/C24H30N4O4S2.ClH/c1-26(2)13-6-16-28(24-25-21-17-19(32-3)9-12-22(21)33-24)23(29)18-7-10-20(11-8-18)34(30,31)27-14-4-5-15-27;/h7-12,17H,4-6,13-16H2,1-3H3;1H
InChIKeyZWWBWBNYKKXOMR-UHFFFAOYSA-N
MW539.12 g/mol
LogP4.11
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride (PubChem CID 24892585) has the molecular formula C24H31ClN4O4S2 and a molecular weight of 539.12 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
PubChem CID24892585
Molecular FormulaC24H31ClN4O4S2
Molecular Weight539.12 g/mol
Exact Mass538.15
IUPAC NameN-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCOc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1.Cl
InChIInChI=1S/C24H30N4O4S2.ClH/c1-26(2)13-6-16-28(24-25-21-17-19(32-3)9-12-22(21)33-24)23(29)18-7-10-20(11-8-18)34(30,31)27-14-4-5-15-27;/h7-12,17H,4-6,13-16H2,1-3H3;1H
InChIKeyZWWBWBNYKKXOMR-UHFFFAOYSA-N
XLogP4.11
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.12
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride (CID 24892585) is N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride is COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The InChIKey is ZWWBWBNYKKXOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S2.ClH/c1-26(2)13-6-16-28(24-25-21-17-19(32-3)9-12-22(21)33-24)23(29)18-7-10-20(11-8-18)34(30,31)27-14-4-5-15-27;/h7-12,17H,4-6,13-16H2,1-3H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride has a molecular weight of 539.12 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 24892585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).