N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide

C26H25ClN2O3S2 — CID 41320171

IUPACN-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
SMILESCCc1ccc2nc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C26H25ClN2O3S2/c1-2-19-10-15-23-24(17-19)33-26(28-23)29(18-20-7-4-3-5-8-20)25(30)9-6-16-34(31,32)22-13-11-21(27)12-14-22/h3-5,7-8,10-15,17H,2,6,9,16,18H2,1H3
InChIKeyGXYKIQDEZMEBPX-UHFFFAOYSA-N
MW513.08 g/mol
LogP6.30
Rot. Bonds9

About N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide

N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 41320171) has the molecular formula C26H25ClN2O3S2 and a molecular weight of 513.08 g/mol. Its IUPAC name is N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID41320171
Molecular FormulaC26H25ClN2O3S2
Molecular Weight513.08 g/mol
Exact Mass512.10
IUPAC NameN-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
SMILESCCc1ccc2nc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C26H25ClN2O3S2/c1-2-19-10-15-23-24(17-19)33-26(28-23)29(18-20-7-4-3-5-8-20)25(30)9-6-16-34(31,32)22-13-11-21(27)12-14-22/h3-5,7-8,10-15,17H,2,6,9,16,18H2,1H3
InChIKeyGXYKIQDEZMEBPX-UHFFFAOYSA-N
XLogP6.30
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.08
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 41110183
4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 41274270
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41274050
4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 41318972
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41146485
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
CID 41320160
4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41273295
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323194
4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 41087615
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319061
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
CID 41272759
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41272922

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide (CID 41320171) is N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide is CCc1ccc2nc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is GXYKIQDEZMEBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3S2/c1-2-19-10-15-23-24(17-19)33-26(28-23)29(18-20-7-4-3-5-8-20)25(30)9-6-16-34(31,32)22-13-11-21(27)12-14-22/h3-5,7-8,10-15,17H,2,6,9,16,18H2,1H3.
What are the key properties of N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide?
N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 513.08 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 41320171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).