N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride

C25H33Cl2N3O4S2 — CID 44928939

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCCS(=O)(=O)c1ccc(C)cc1)c1nc2c(OC)ccc(Cl)c2s1.Cl
InChIInChI=1S/C25H32ClN3O4S2.ClH/c1-5-28(6-2)15-16-29(25-27-23-21(33-4)14-13-20(26)24(23)34-25)22(30)8-7-17-35(31,32)19-11-9-18(3)10-12-19;/h9-14H,5-8,15-17H2,1-4H3;1H
InChIKeyYCTUBHYVJYGTNA-UHFFFAOYSA-N
MW574.60 g/mol
LogP5.62
Rot. Bonds12

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride (PubChem CID 44928939) has the molecular formula C25H33Cl2N3O4S2 and a molecular weight of 574.60 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride
PubChem CID44928939
Molecular FormulaC25H33Cl2N3O4S2
Molecular Weight574.60 g/mol
Exact Mass573.13
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCCS(=O)(=O)c1ccc(C)cc1)c1nc2c(OC)ccc(Cl)c2s1.Cl
InChIInChI=1S/C25H32ClN3O4S2.ClH/c1-5-28(6-2)15-16-29(25-27-23-21(33-4)14-13-20(26)24(23)34-25)22(30)8-7-17-35(31,32)19-11-9-18(3)10-12-19;/h9-14H,5-8,15-17H2,1-4H3;1H
InChIKeyYCTUBHYVJYGTNA-UHFFFAOYSA-N
XLogP5.62
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928487
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide
CID 43995004
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide chloride
CID 53352903
3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44928489
3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide
CID 43962818
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 44938426
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41346714
2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928522
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44932379
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide
CID 43963028
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenoxypropanamide
CID 41076366
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]acetamide;hydrochloride
CID 44919550

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride (CID 44928939) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride is CCN(CC)CCN(C(=O)CCCS(=O)(=O)c1ccc(C)cc1)c1nc2c(OC)ccc(Cl)c2s1.Cl.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride?
The InChIKey is YCTUBHYVJYGTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O4S2.ClH/c1-5-28(6-2)15-16-29(25-27-23-21(33-4)14-13-20(26)24(23)34-25)22(30)8-7-17-35(31,32)19-11-9-18(3)10-12-19;/h9-14H,5-8,15-17H2,1-4H3;1H.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride has a molecular weight of 574.60 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride is sourced from PubChem (CID 44928939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).