N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide

C23H18Cl2N2O3S2 — CID 41109878

IUPACN-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)N(Cc1ccccc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C23H18Cl2N2O3S2/c24-17-9-11-18(12-10-17)32(29,30)14-13-21(28)27(15-16-5-2-1-3-6-16)23-26-22-19(25)7-4-8-20(22)31-23/h1-12H,13-15H2
InChIKeyNSCCSISRGBFTHN-UHFFFAOYSA-N
MW505.45 g/mol
LogP6.00
Rot. Bonds7

About N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide

N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide (PubChem CID 41109878) has the molecular formula C23H18Cl2N2O3S2 and a molecular weight of 505.45 g/mol. Its IUPAC name is N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide
PubChem CID41109878
Molecular FormulaC23H18Cl2N2O3S2
Molecular Weight505.45 g/mol
Exact Mass504.01
IUPAC NameN-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)N(Cc1ccccc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C23H18Cl2N2O3S2/c24-17-9-11-18(12-10-17)32(29,30)14-13-21(28)27(15-16-5-2-1-3-6-16)23-26-22-19(25)7-4-8-20(22)31-23/h1-12H,13-15H2
InChIKeyNSCCSISRGBFTHN-UHFFFAOYSA-N
XLogP6.00
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide
CID 18581938
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
CID 41320160
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 41109651
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonylacetamide
CID 41109876
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323176
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 41110183
N-benzyl-4-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)benzamide
CID 41109819
4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide
CID 41272636
N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 41320171
4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 41273292
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989757
N-benzyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41146462

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide?
The IUPAC name of N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide (CID 41109878) is N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide?
The canonical SMILES for N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide is O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N(Cc1ccccc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide?
The InChIKey is NSCCSISRGBFTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3S2/c24-17-9-11-18(12-10-17)32(29,30)14-13-21(28)27(15-16-5-2-1-3-6-16)23-26-22-19(25)7-4-8-20(22)31-23/h1-12H,13-15H2.
What are the key properties of N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide?
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide has a molecular weight of 505.45 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide is sourced from PubChem (CID 41109878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).