2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide

C28H33N3O4S — CID 132680999

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)C(C)C(=O)NC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H33N3O4S/c1-5-24-14-9-10-17-26(24)31(36(34,35)25-15-7-6-8-16-25)20-27(32)30(22(3)28(33)29-4)19-23-13-11-12-21(2)18-23/h6-18,22H,5,19-20H2,1-4H3,(H,29,33)
InChIKeyQEUXQRWWPVBEKI-UHFFFAOYSA-N
MW507.66 g/mol
LogP3.92
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132680999) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
PubChem CID132680999
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)C(C)C(=O)NC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H33N3O4S/c1-5-24-14-9-10-17-26(24)31(36(34,35)25-15-7-6-8-16-25)20-27(32)30(22(3)28(33)29-4)19-23-13-11-12-21(2)18-23/h6-18,22H,5,19-20H2,1-4H3,(H,29,33)
InChIKeyQEUXQRWWPVBEKI-UHFFFAOYSA-N
XLogP3.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043885
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043868
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125052426
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125104941
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132684322
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100561815
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100656209
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125049475
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132689594
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132681092
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100609610
(2R)-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125049960

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide (CID 132680999) is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)C(C)C(=O)NC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is QEUXQRWWPVBEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-5-24-14-9-10-17-26(24)31(36(34,35)25-15-7-6-8-16-25)20-27(32)30(22(3)28(33)29-4)19-23-13-11-12-21(2)18-23/h6-18,22H,5,19-20H2,1-4H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 507.66 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132680999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).