3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride

C23H29Cl2N3O3S2 — CID 44929258

IUPAC3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(C)cc(Cl)cc2s1.Cl
InChIInChI=1S/C23H28ClN3O3S2.ClH/c1-4-26(5-2)12-13-27(23-25-22-17(3)15-18(24)16-20(22)31-23)21(28)11-14-32(29,30)19-9-7-6-8-10-19;/h6-10,15-16H,4-5,11-14H2,1-3H3;1H
InChIKeyKICOEWQUGXIKJP-UHFFFAOYSA-N
MW530.54 g/mol
LogP5.22
Rot. Bonds10

About 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride

3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride (PubChem CID 44929258) has the molecular formula C23H29Cl2N3O3S2 and a molecular weight of 530.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
PubChem CID44929258
Molecular FormulaC23H29Cl2N3O3S2
Molecular Weight530.54 g/mol
Exact Mass529.10
IUPAC Name3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(C)cc(Cl)cc2s1.Cl
InChIInChI=1S/C23H28ClN3O3S2.ClH/c1-4-26(5-2)12-13-27(23-25-22-17(3)15-18(24)16-20(22)31-23)21(28)11-14-32(29,30)19-9-7-6-8-10-19;/h6-10,15-16H,4-5,11-14H2,1-3H3;1H
InChIKeyKICOEWQUGXIKJP-UHFFFAOYSA-N
XLogP5.22
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 44929268
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 18563957
3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44932660
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide
CID 8701955
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
CID 44932501
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride
CID 44932541
3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide
CID 43962802
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]acetamide;hydrochloride
CID 44929147
4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide
CID 41272636
2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928140
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41346714
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44929284

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride?
The IUPAC name of 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride (CID 44929258) is 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride?
The canonical SMILES for 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride is CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(C)cc(Cl)cc2s1.Cl.
What is the InChIKey of 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride?
The InChIKey is KICOEWQUGXIKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S2.ClH/c1-4-26(5-2)12-13-27(23-25-22-17(3)15-18(24)16-20(22)31-23)21(28)11-14-32(29,30)19-9-7-6-8-10-19;/h6-10,15-16H,4-5,11-14H2,1-3H3;1H.
What are the key properties of 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride?
3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride has a molecular weight of 530.54 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 44929258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).