2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide

C29H33ClFN3O6S — CID 132695793

IUPAC2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H33ClFN3O6S/c1-5-25(29(36)32-6-2)33(18-20-7-11-22(31)12-8-20)28(35)19-34(23-13-9-21(30)10-14-23)41(37,38)24-15-16-26(39-3)27(17-24)40-4/h7-17,25H,5-6,18-19H2,1-4H3,(H,32,36)
InChIKeyPJVPGFLGAVVLGR-UHFFFAOYSA-N
MW606.12 g/mol
LogP4.64
Rot. Bonds13

About 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide

2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132695793) has the molecular formula C29H33ClFN3O6S and a molecular weight of 606.12 g/mol. Its IUPAC name is 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132695793
Molecular FormulaC29H33ClFN3O6S
Molecular Weight606.12 g/mol
Exact Mass605.18
IUPAC Name2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H33ClFN3O6S/c1-5-25(29(36)32-6-2)33(18-20-7-11-22(31)12-8-20)28(35)19-34(23-13-9-21(30)10-14-23)41(37,38)24-15-16-26(39-3)27(17-24)40-4/h7-17,25H,5-6,18-19H2,1-4H3,(H,32,36)
InChIKeyPJVPGFLGAVVLGR-UHFFFAOYSA-N
XLogP4.64
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.12
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide with MolForge

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125091302
2-[(4-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132692169
(2R)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560990
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132695187
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide
CID 132693461
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641306
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylbutanamide
CID 132693895
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132688408
N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]butanamide
CID 132758243
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132684016
(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100566194
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132692142

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide (CID 132695793) is 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is PJVPGFLGAVVLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O6S/c1-5-25(29(36)32-6-2)33(18-20-7-11-22(31)12-8-20)28(35)19-34(23-13-9-21(30)10-14-23)41(37,38)24-15-16-26(39-3)27(17-24)40-4/h7-17,25H,5-6,18-19H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 606.12 g/mol, XLogP of 4.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132695793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).