2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide

C30H29FN2O5S — CID 43904268

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2C)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C30H29FN2O5S/c1-21-9-7-8-12-26(21)30(22-10-5-4-6-11-22)32-29(34)20-33(24-15-13-23(31)14-16-24)39(35,36)25-17-18-27(37-2)28(19-25)38-3/h4-19,30H,20H2,1-3H3,(H,32,34)
InChIKeyAUDHGAXSXLGQJR-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.25
Rot. Bonds10

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide (PubChem CID 43904268) has the molecular formula C30H29FN2O5S and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
PubChem CID43904268
Molecular FormulaC30H29FN2O5S
Molecular Weight548.64 g/mol
Exact Mass548.18
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2C)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C30H29FN2O5S/c1-21-9-7-8-12-26(21)30(22-10-5-4-6-11-22)32-29(34)20-33(24-15-13-23(31)14-16-24)39(35,36)25-17-18-27(37-2)28(19-25)38-3/h4-19,30H,20H2,1-3H3,(H,32,34)
InChIKeyAUDHGAXSXLGQJR-UHFFFAOYSA-N
XLogP5.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43900572
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 99644439
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94864190
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 46770563
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 92678174
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30379033
N-benzhydryl-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30276576
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 2260743
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3136595
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30303863
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43898881

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide (CID 43904268) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2C)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is AUDHGAXSXLGQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O5S/c1-21-9-7-8-12-26(21)30(22-10-5-4-6-11-22)32-29(34)20-33(24-15-13-23(31)14-16-24)39(35,36)25-17-18-27(37-2)28(19-25)38-3/h4-19,30H,20H2,1-3H3,(H,32,34).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide has a molecular weight of 548.64 g/mol, XLogP of 5.25, 10 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-[(2-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 43904268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).