N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide

C27H31FN2O5S — CID 43901290

IUPACN-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
SMILESCCC(CNC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1
InChIInChI=1S/C27H31FN2O5S/c1-4-20(16-21-10-6-5-7-11-21)18-29-27(31)19-30(24-13-9-8-12-23(24)28)36(32,33)22-14-15-25(34-2)26(17-22)35-3/h5-15,17,20H,4,16,18-19H2,1-3H3,(H,29,31)
InChIKeyCGXJLYVJJSUBID-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.42
Rot. Bonds12

About N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide

N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide (PubChem CID 43901290) has the molecular formula C27H31FN2O5S and a molecular weight of 514.62 g/mol. Its IUPAC name is N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
PubChem CID43901290
Molecular FormulaC27H31FN2O5S
Molecular Weight514.62 g/mol
Exact Mass514.19
IUPAC NameN-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
SMILESCCC(CNC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1
InChIInChI=1S/C27H31FN2O5S/c1-4-20(16-21-10-6-5-7-11-21)18-29-27(31)19-30(24-13-9-8-12-23(24)28)36(32,33)22-14-15-25(34-2)26(17-22)35-3/h5-15,17,20H,4,16,18-19H2,1-3H3,(H,29,31)
InChIKeyCGXJLYVJJSUBID-UHFFFAOYSA-N
XLogP4.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 30256831
N-(2-benzylbutyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 43901298
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 30272961
N-benzhydryl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43900869
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 30265573
N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43901024
N-(2-benzylbutyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43898044
N,N-dibenzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43899402
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylphenyl)propyl]acetamide
CID 30271537
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 43899643
N-(2-benzylbutyl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 43898709
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)propyl]acetamide
CID 43892812

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide?
The IUPAC name of N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide (CID 43901290) is N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide.
What is the SMILES notation for N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide?
The canonical SMILES for N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide is CCC(CNC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1.
What is the InChIKey of N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide?
The InChIKey is CGXJLYVJJSUBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5S/c1-4-20(16-21-10-6-5-7-11-21)18-29-27(31)19-30(24-13-9-8-12-23(24)28)36(32,33)22-14-15-25(34-2)26(17-22)35-3/h5-15,17,20H,4,16,18-19H2,1-3H3,(H,29,31).
What are the key properties of N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide?
N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide has a molecular weight of 514.62 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide is sourced from PubChem (CID 43901290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).