2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide

C33H35N3O5S — CID 132693473

IUPAC2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H35N3O5S/c1-3-23-34-33(38)26(2)35(24-27-13-7-4-8-14-27)32(37)25-36(42(39,40)31-17-11-6-12-18-31)28-19-21-30(22-20-28)41-29-15-9-5-10-16-29/h4-22,26H,3,23-25H2,1-2H3,(H,34,38)
InChIKeyNDIQZQGGXDLDSV-UHFFFAOYSA-N
MW585.73 g/mol
LogP5.62
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide (PubChem CID 132693473) has the molecular formula C33H35N3O5S and a molecular weight of 585.73 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide
PubChem CID132693473
Molecular FormulaC33H35N3O5S
Molecular Weight585.73 g/mol
Exact Mass585.23
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H35N3O5S/c1-3-23-34-33(38)26(2)35(24-27-13-7-4-8-14-27)32(37)25-36(42(39,40)31-17-11-6-12-18-31)28-19-21-30(22-20-28)41-29-15-9-5-10-16-29/h4-22,26H,3,23-25H2,1-2H3,(H,34,38)
InChIKeyNDIQZQGGXDLDSV-UHFFFAOYSA-N
XLogP5.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.73
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-ethylpropanamide
CID 132691514
2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132696548
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132678935
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100514995
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132681757
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526249
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132688122
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 132750075
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132752758
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132695482
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100523859
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132752759

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide (CID 132693473) is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide?
The InChIKey is NDIQZQGGXDLDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5S/c1-3-23-34-33(38)26(2)35(24-27-13-7-4-8-14-27)32(37)25-36(42(39,40)31-17-11-6-12-18-31)28-19-21-30(22-20-28)41-29-15-9-5-10-16-29/h4-22,26H,3,23-25H2,1-2H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide has a molecular weight of 585.73 g/mol, XLogP of 5.62, 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)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide is sourced from PubChem (CID 132693473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).