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

C30H28ClFN2O5S — CID 43901622

IUPAC2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2cccc(C)c2)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C30H28ClFN2O5S/c1-20-8-7-11-22(16-20)30(21-9-5-4-6-10-21)33-29(35)19-34(23-12-14-26(32)25(31)17-23)40(36,37)24-13-15-27(38-2)28(18-24)39-3/h4-18,30H,19H2,1-3H3,(H,33,35)
InChIKeyDTSASXUFSAKCEE-UHFFFAOYSA-N
MW583.08 g/mol
LogP5.91
Rot. Bonds10

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

2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide (PubChem CID 43901622) has the molecular formula C30H28ClFN2O5S and a molecular weight of 583.08 g/mol. Its IUPAC name is 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
PubChem CID43901622
Molecular FormulaC30H28ClFN2O5S
Molecular Weight583.08 g/mol
Exact Mass582.14
IUPAC Name2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2cccc(C)c2)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C30H28ClFN2O5S/c1-20-8-7-11-22(16-20)30(21-9-5-4-6-10-21)33-29(35)19-34(23-12-14-26(32)25(31)17-23)40(36,37)24-13-15-27(38-2)28(18-24)39-3/h4-18,30H,19H2,1-3H3,(H,33,35)
InChIKeyDTSASXUFSAKCEE-UHFFFAOYSA-N
XLogP5.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.08
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43898881
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 46771213
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92673919
N-benzhydryl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43900869
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43898808
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43904268
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43894244
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 92647383
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 43901187
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-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43899535

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide (CID 43901622) is 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2cccc(C)c2)c2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is DTSASXUFSAKCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN2O5S/c1-20-8-7-11-22(16-20)30(21-9-5-4-6-10-21)33-29(35)19-34(23-12-14-26(32)25(31)17-23)40(36,37)24-13-15-27(38-2)28(18-24)39-3/h4-18,30H,19H2,1-3H3,(H,33,35).
What are the key properties of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide?
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide has a molecular weight of 583.08 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 43901622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).