2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide

C29H27FN2O4S — CID 43898808

IUPAC2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2cccc(C)c2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H27FN2O4S/c1-21-7-6-10-23(19-21)29(22-8-4-3-5-9-22)31-28(33)20-32(25-13-11-24(30)12-14-25)37(34,35)27-17-15-26(36-2)16-18-27/h3-19,29H,20H2,1-2H3,(H,31,33)
InChIKeyPKBHAILNSCDSSV-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.24
Rot. Bonds9

About 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide

2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide (PubChem CID 43898808) has the molecular formula C29H27FN2O4S and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
PubChem CID43898808
Molecular FormulaC29H27FN2O4S
Molecular Weight518.61 g/mol
Exact Mass518.17
IUPAC Name2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2cccc(C)c2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H27FN2O4S/c1-21-7-6-10-23(19-21)29(22-8-4-3-5-9-22)31-28(33)20-32(25-13-11-24(30)12-14-25)37(34,35)27-17-15-26(36-2)16-18-27/h3-19,29H,20H2,1-2H3,(H,31,33)
InChIKeyPKBHAILNSCDSSV-UHFFFAOYSA-N
XLogP5.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43897777
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43894244
2-[N-(benzenesulfonyl)anilino]-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43891859
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 132624045
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43896796
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30304312
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43898881
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43901622
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-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 43885385
N-benzhydryl-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 44777661

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide (CID 43898808) is 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2cccc(C)c2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is PKBHAILNSCDSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O4S/c1-21-7-6-10-23(19-21)29(22-8-4-3-5-9-22)31-28(33)20-32(25-13-11-24(30)12-14-25)37(34,35)27-17-15-26(36-2)16-18-27/h3-19,29H,20H2,1-2H3,(H,31,33).
What are the key properties of 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide?
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide has a molecular weight of 518.61 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 43898808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).