2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide

C30H37N3O5S — CID 132688042

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37N3O5S/c1-5-20-31-30(35)24(4)32(21-25-15-11-10-14-23(25)3)29(34)22-33(27-18-12-13-19-28(27)38-6-2)39(36,37)26-16-8-7-9-17-26/h7-19,24H,5-6,20-22H2,1-4H3,(H,31,35)
InChIKeyPUSDIZHEIOMCBD-UHFFFAOYSA-N
MW551.71 g/mol
LogP4.53
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132688042) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
PubChem CID132688042
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37N3O5S/c1-5-20-31-30(35)24(4)32(21-25-15-11-10-14-23(25)3)29(34)22-33(27-18-12-13-19-28(27)38-6-2)39(36,37)26-16-8-7-9-17-26/h7-19,24H,5-6,20-22H2,1-4H3,(H,31,35)
InChIKeyPUSDIZHEIOMCBD-UHFFFAOYSA-N
XLogP4.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132683480
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125068111
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742282
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132688068
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504149
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125079989
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132739934
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 132743074
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125097058
(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043592
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132688998
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132750398

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide (CID 132688042) is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is PUSDIZHEIOMCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-5-20-31-30(35)24(4)32(21-25-15-11-10-14-23(25)3)29(34)22-33(27-18-12-13-19-28(27)38-6-2)39(36,37)26-16-8-7-9-17-26/h7-19,24H,5-6,20-22H2,1-4H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 551.71 g/mol, XLogP of 4.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132688042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).