3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride

C23H28ClN3O4S2 — CID 18583057

IUPAC3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
SMILESCc1cccc2sc(N(CCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccccc3)nc12.Cl
InChIInChI=1S/C23H27N3O4S2.ClH/c1-18-6-5-9-20-22(18)24-23(31-20)26(12-11-25-13-15-30-16-14-25)21(27)10-17-32(28,29)19-7-3-2-4-8-19;/h2-9H,10-17H2,1H3;1H
InChIKeyWHCNQWGGVMVPEZ-UHFFFAOYSA-N
MW510.08 g/mol
LogP3.56
Rot. Bonds8

About 3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride

3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride (PubChem CID 18583057) has the molecular formula C23H28ClN3O4S2 and a molecular weight of 510.08 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
PubChem CID18583057
Molecular FormulaC23H28ClN3O4S2
Molecular Weight510.08 g/mol
Exact Mass509.12
IUPAC Name3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
SMILESCc1cccc2sc(N(CCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccccc3)nc12.Cl
InChIInChI=1S/C23H27N3O4S2.ClH/c1-18-6-5-9-20-22(18)24-23(31-20)26(12-11-25-13-15-30-16-14-25)21(27)10-17-32(28,29)19-7-3-2-4-8-19;/h2-9H,10-17H2,1H3;1H
InChIKeyWHCNQWGGVMVPEZ-UHFFFAOYSA-N
XLogP3.56
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.08
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride?
The IUPAC name of 3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride (CID 18583057) is 3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride?
The canonical SMILES for 3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride is Cc1cccc2sc(N(CCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccccc3)nc12.Cl.
What is the InChIKey of 3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride?
The InChIKey is WHCNQWGGVMVPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2.ClH/c1-18-6-5-9-20-22(18)24-23(31-20)26(12-11-25-13-15-30-16-14-25)21(27)10-17-32(28,29)19-7-3-2-4-8-19;/h2-9H,10-17H2,1H3;1H.
What are the key properties of 3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride?
3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride has a molecular weight of 510.08 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride is sourced from PubChem (CID 18583057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).