2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide

C30H36ClN3O4S — CID 133153841

IUPAC2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-6-23-15-17-26(18-16-23)34(39(37,38)27-13-8-7-9-14-27)21-28(35)33(20-24-11-10-12-25(31)19-24)22(2)29(36)32-30(3,4)5/h7-19,22H,6,20-21H2,1-5H3,(H,32,36)
InChIKeyXMNNLEYJLNNAGY-UHFFFAOYSA-N
MW570.16 g/mol
LogP5.43
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 133153841) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID133153841
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-6-23-15-17-26(18-16-23)34(39(37,38)27-13-8-7-9-14-27)21-28(35)33(20-24-11-10-12-25(31)19-24)22(2)29(36)32-30(3,4)5/h7-19,22H,6,20-21H2,1-5H3,(H,32,36)
InChIKeyXMNNLEYJLNNAGY-UHFFFAOYSA-N
XLogP5.43
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132743541
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 125084425
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100613964
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133153847
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742313
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153706
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125057337
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132739967
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132739446
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153705
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153733
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 133153832

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 133153841) is 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide is CCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is XMNNLEYJLNNAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-6-23-15-17-26(18-16-23)34(39(37,38)27-13-8-7-9-14-27)21-28(35)33(20-24-11-10-12-25(31)19-24)22(2)29(36)32-30(3,4)5/h7-19,22H,6,20-21H2,1-5H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 570.16 g/mol, XLogP of 5.43, 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)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133153841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).