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

C24H20Cl2N2O3S2 — CID 41320160

IUPACN-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
SMILESO=C(CCCS(=O)(=O)c1ccc(Cl)cc1)N(Cc1ccccc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C24H20Cl2N2O3S2/c25-18-11-13-19(14-12-18)33(30,31)15-5-10-22(29)28(16-17-6-2-1-3-7-17)24-27-23-20(26)8-4-9-21(23)32-24/h1-4,6-9,11-14H,5,10,15-16H2
InChIKeyHYLWHJGTYKEAOR-UHFFFAOYSA-N
MW519.48 g/mol
LogP6.39
Rot. Bonds8

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

N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide (PubChem CID 41320160) has the molecular formula C24H20Cl2N2O3S2 and a molecular weight of 519.48 g/mol. Its IUPAC name is N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
PubChem CID41320160
Molecular FormulaC24H20Cl2N2O3S2
Molecular Weight519.48 g/mol
Exact Mass518.03
IUPAC NameN-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
SMILESO=C(CCCS(=O)(=O)c1ccc(Cl)cc1)N(Cc1ccccc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C24H20Cl2N2O3S2/c25-18-11-13-19(14-12-18)33(30,31)15-5-10-22(29)28(16-17-6-2-1-3-7-17)24-27-23-20(26)8-4-9-21(23)32-24/h1-4,6-9,11-14H,5,10,15-16H2
InChIKeyHYLWHJGTYKEAOR-UHFFFAOYSA-N
XLogP6.39
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide
CID 41109878
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)-2-(4-chlorophenyl)sulfonylacetamide
CID 41109876
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 41109651
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-(4-methoxyphenyl)sulfonylacetamide
CID 41323176
N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16939075
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41274050
N-benzyl-4-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)benzamide
CID 41109819
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 41110183

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide?
The IUPAC name of N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide (CID 41320160) is N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide?
The canonical SMILES for N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide is O=C(CCCS(=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)-4-(4-chlorophenyl)sulfonylbutanamide?
The InChIKey is HYLWHJGTYKEAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O3S2/c25-18-11-13-19(14-12-18)33(30,31)15-5-10-22(29)28(16-17-6-2-1-3-7-17)24-27-23-20(26)8-4-9-21(23)32-24/h1-4,6-9,11-14H,5,10,15-16H2.
What are the key properties of N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide?
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide has a molecular weight of 519.48 g/mol, XLogP of 6.39, 8 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)-4-(4-chlorophenyl)sulfonylbutanamide is sourced from PubChem (CID 41320160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).