2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide

C27H31N3O5S — CID 132681420

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N3O5S/c1-20-10-14-23(15-11-20)30(36(33,34)25-8-6-5-7-9-25)19-26(31)29(21(2)27(32)28-3)18-22-12-16-24(35-4)17-13-22/h5-17,21H,18-19H2,1-4H3,(H,28,32)
InChIKeyHHMYXNPAVMMTRR-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.36
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132681420) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
PubChem CID132681420
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N3O5S/c1-20-10-14-23(15-11-20)30(36(33,34)25-8-6-5-7-9-25)19-26(31)29(21(2)27(32)28-3)18-22-12-16-24(35-4)17-13-22/h5-17,21H,18-19H2,1-4H3,(H,28,32)
InChIKeyHHMYXNPAVMMTRR-UHFFFAOYSA-N
XLogP3.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132683518
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132683610
2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132695358
2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132633425
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132688458
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632938
(2S)-2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100566557
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132682021
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132679608
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132679613
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132686114
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043632

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide (CID 132681420) is 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is HHMYXNPAVMMTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-20-10-14-23(15-11-20)30(36(33,34)25-8-6-5-7-9-25)19-26(31)29(21(2)27(32)28-3)18-22-12-16-24(35-4)17-13-22/h5-17,21H,18-19H2,1-4H3,(H,28,32).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 509.63 g/mol, XLogP of 3.36, 10 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-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132681420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).