2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C36H41N3O5S — CID 132755048

IUPAC2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H41N3O5S/c1-5-34(36(41)37-24-27(2)3)38(25-29-14-12-13-28(4)23-29)35(40)26-39(45(42,43)33-17-10-7-11-18-33)30-19-21-32(22-20-30)44-31-15-8-6-9-16-31/h6-23,27,34H,5,24-26H2,1-4H3,(H,37,41)
InChIKeyDWVJETHCCKXTSI-UHFFFAOYSA-N
MW627.81 g/mol
LogP6.56
Rot. Bonds14

About 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132755048) has the molecular formula C36H41N3O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132755048
Molecular FormulaC36H41N3O5S
Molecular Weight627.81 g/mol
Exact Mass627.28
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H41N3O5S/c1-5-34(36(41)37-24-27(2)3)38(25-29-14-12-13-28(4)23-29)35(40)26-39(45(42,43)33-17-10-7-11-18-33)30-19-21-32(22-20-30)44-31-15-8-6-9-16-31/h6-23,27,34H,5,24-26H2,1-4H3,(H,37,41)
InChIKeyDWVJETHCCKXTSI-UHFFFAOYSA-N
XLogP6.56
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125068077
(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100501311
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100550920
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100550912
(2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100507728
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132749197
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132755056
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212169
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740897
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125051546
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067745
2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132646576

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132755048) is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is DWVJETHCCKXTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5S/c1-5-34(36(41)37-24-27(2)3)38(25-29-14-12-13-28(4)23-29)35(40)26-39(45(42,43)33-17-10-7-11-18-33)30-19-21-32(22-20-30)44-31-15-8-6-9-16-31/h6-23,27,34H,5,24-26H2,1-4H3,(H,37,41).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 627.81 g/mol, XLogP of 6.56, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132755048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).