N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide

C20H21Cl2N3O3S2 — CID 41045219

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide
SMILESCN(C)CCN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H21Cl2N3O3S2/c1-24(2)10-11-25(20-23-17-8-5-15(22)13-18(17)29-20)19(26)9-12-30(27,28)16-6-3-14(21)4-7-16/h3-8,13H,9-12H2,1-2H3
InChIKeyLNMMTHWYUVYRGZ-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.36
Rot. Bonds8

About N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide (PubChem CID 41045219) has the molecular formula C20H21Cl2N3O3S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide
PubChem CID41045219
Molecular FormulaC20H21Cl2N3O3S2
Molecular Weight486.45 g/mol
Exact Mass485.04
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide
SMILESCN(C)CCN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H21Cl2N3O3S2/c1-24(2)10-11-25(20-23-17-8-5-15(22)13-18(17)29-20)19(26)9-12-30(27,28)16-6-3-14(21)4-7-16/h3-8,13H,9-12H2,1-2H3
InChIKeyLNMMTHWYUVYRGZ-UHFFFAOYSA-N
XLogP4.36
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 41274270
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]acetamide
CID 16823017
3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 41044870
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928033
3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 16808288
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide
CID 43962765
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide
CID 41045269
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 41045263
N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44928098
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide
CID 43965628
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 41110183
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585670

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide (CID 41045219) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide is CN(C)CCN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide?
The InChIKey is LNMMTHWYUVYRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S2/c1-24(2)10-11-25(20-23-17-8-5-15(22)13-18(17)29-20)19(26)9-12-30(27,28)16-6-3-14(21)4-7-16/h3-8,13H,9-12H2,1-2H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide has a molecular weight of 486.45 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide is sourced from PubChem (CID 41045219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).