2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C29H35N3O5S — CID 132685741

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H35N3O5S/c1-4-20-30-29(34)23(2)31(21-19-24-11-7-5-8-12-24)28(33)22-32(25-15-17-26(37-3)18-16-25)38(35,36)27-13-9-6-10-14-27/h5-18,23H,4,19-22H2,1-3H3,(H,30,34)
InChIKeyYSNCINCSARAUFP-UHFFFAOYSA-N
MW537.68 g/mol
LogP3.88
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 132685741) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
PubChem CID132685741
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H35N3O5S/c1-4-20-30-29(34)23(2)31(21-19-24-11-7-5-8-12-24)28(33)22-32(25-15-17-26(37-3)18-16-25)38(35,36)27-13-9-6-10-14-27/h5-18,23H,4,19-22H2,1-3H3,(H,30,34)
InChIKeyYSNCINCSARAUFP-UHFFFAOYSA-N
XLogP3.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132738881
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132688127
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532956
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532966
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132688109
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627951
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132681407
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532996
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530437
(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533324
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530487
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132752758

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 132685741) is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The InChIKey is YSNCINCSARAUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-4-20-30-29(34)23(2)31(21-19-24-11-7-5-8-12-24)28(33)22-32(25-15-17-26(37-3)18-16-25)38(35,36)27-13-9-6-10-14-27/h5-18,23H,4,19-22H2,1-3H3,(H,30,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 537.68 g/mol, XLogP of 3.88, 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-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 132685741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).