N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide

C25H23ClN2O4S2 — CID 41274050

IUPACN-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
SMILESCOc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccc2)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C25H23ClN2O4S2/c1-32-20-10-12-21(13-11-20)34(30,31)15-5-8-24(29)28(17-18-6-3-2-4-7-18)25-27-22-14-9-19(26)16-23(22)33-25/h2-4,6-7,9-14,16H,5,8,15,17H2,1H3
InChIKeyKMSFKORMHGOEHX-UHFFFAOYSA-N
MW515.06 g/mol
LogP5.75
Rot. Bonds9

About N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide

N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide (PubChem CID 41274050) has the molecular formula C25H23ClN2O4S2 and a molecular weight of 515.06 g/mol. Its IUPAC name is N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
PubChem CID41274050
Molecular FormulaC25H23ClN2O4S2
Molecular Weight515.06 g/mol
Exact Mass514.08
IUPAC NameN-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
SMILESCOc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccc2)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C25H23ClN2O4S2/c1-32-20-10-12-21(13-11-20)34(30,31)15-5-8-24(29)28(17-18-6-3-2-4-7-18)25-27-22-14-9-19(26)16-23(22)33-25/h2-4,6-7,9-14,16H,5,8,15,17H2,1H3
InChIKeyKMSFKORMHGOEHX-UHFFFAOYSA-N
XLogP5.75
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319061
4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41273295
N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 41320171
3-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 18581957
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324457
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 41110183
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41146485
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320960
3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41110325
N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318951
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323194
N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16939075

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?
The IUPAC name of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide (CID 41274050) is N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide.
What is the SMILES notation for N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?
The canonical SMILES for N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide is COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccc2)c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?
The InChIKey is KMSFKORMHGOEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S2/c1-32-20-10-12-21(13-11-20)34(30,31)15-5-8-24(29)28(17-18-6-3-2-4-7-18)25-27-22-14-9-19(26)16-23(22)33-25/h2-4,6-7,9-14,16H,5,8,15,17H2,1H3.
What are the key properties of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide has a molecular weight of 515.06 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide is sourced from PubChem (CID 41274050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).