2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide

C28H33FN2O5S — CID 43898172

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(C)CC(C)(C)c2ccccc2)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C28H33FN2O5S/c1-20(18-28(2,3)21-9-7-6-8-10-21)30-27(32)19-31(23-13-11-22(29)12-14-23)37(33,34)24-15-16-25(35-4)26(17-24)36-5/h6-17,20H,18-19H2,1-5H3,(H,30,32)
InChIKeyNBMAYCBYTYVHOE-UHFFFAOYSA-N
MW528.65 g/mol
LogP4.91
Rot. Bonds11

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide (PubChem CID 43898172) has the molecular formula C28H33FN2O5S and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide
PubChem CID43898172
Molecular FormulaC28H33FN2O5S
Molecular Weight528.65 g/mol
Exact Mass528.21
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(C)CC(C)(C)c2ccccc2)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C28H33FN2O5S/c1-20(18-28(2,3)21-9-7-6-8-10-21)30-27(32)19-31(23-13-11-22(29)12-14-23)37(33,34)24-15-16-25(35-4)26(17-24)36-5/h6-17,20H,18-19H2,1-5H3,(H,30,32)
InChIKeyNBMAYCBYTYVHOE-UHFFFAOYSA-N
XLogP4.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30379033
N-[(2S)-butan-2-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 27235758
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92671858
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680076
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43904268
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1317063
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43900412
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide
CID 43899102
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3136595
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 2260743
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide
CID 126277699

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide (CID 43898172) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NC(C)CC(C)(C)c2ccccc2)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide?
The InChIKey is NBMAYCBYTYVHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O5S/c1-20(18-28(2,3)21-9-7-6-8-10-21)30-27(32)19-31(23-13-11-22(29)12-14-23)37(33,34)24-15-16-25(35-4)26(17-24)36-5/h6-17,20H,18-19H2,1-5H3,(H,30,32).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide has a molecular weight of 528.65 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide is sourced from PubChem (CID 43898172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).