N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride

C23H29Cl2N3O4S2 — CID 44932541

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N(CCCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1.Cl
InChIInChI=1S/C23H28ClN3O4S2.ClH/c1-16-14-17(24)15-20-22(16)25-23(32-20)27(12-5-11-26(2)3)21(28)10-13-33(29,30)19-8-6-18(31-4)7-9-19;/h6-9,14-15H,5,10-13H2,1-4H3;1H
InChIKeyDKXYIAYCBPBUSE-UHFFFAOYSA-N
MW546.54 g/mol
LogP4.84
Rot. Bonds10

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride (PubChem CID 44932541) has the molecular formula C23H29Cl2N3O4S2 and a molecular weight of 546.54 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride
PubChem CID44932541
Molecular FormulaC23H29Cl2N3O4S2
Molecular Weight546.54 g/mol
Exact Mass545.10
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N(CCCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1.Cl
InChIInChI=1S/C23H28ClN3O4S2.ClH/c1-16-14-17(24)15-20-22(16)25-23(32-20)27(12-5-11-26(2)3)21(28)10-13-33(29,30)19-8-6-18(31-4)7-9-19;/h6-9,14-15H,5,10-13H2,1-4H3;1H
InChIKeyDKXYIAYCBPBUSE-UHFFFAOYSA-N
XLogP4.84
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide
CID 43965628
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44932535
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323542
N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 41272949
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 44929268
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride
CID 44932438
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44929130
3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 44929258
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18586223
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323527
3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 43963535

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride (CID 44932541) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride is COc1ccc(S(=O)(=O)CCC(=O)N(CCCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride?
The InChIKey is DKXYIAYCBPBUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4S2.ClH/c1-16-14-17(24)15-20-22(16)25-23(32-20)27(12-5-11-26(2)3)21(28)10-13-33(29,30)19-8-6-18(31-4)7-9-19;/h6-9,14-15H,5,10-13H2,1-4H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride has a molecular weight of 546.54 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride is sourced from PubChem (CID 44932541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).