2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide

C30H36ClN3O4S — CID 132743260

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O4S/c1-5-28(30(36)32-19-22(2)3)33(20-24-12-8-6-9-13-24)29(35)21-34(25-17-16-23(4)27(31)18-25)39(37,38)26-14-10-7-11-15-26/h6-18,22,28H,5,19-21H2,1-4H3,(H,32,36)
InChIKeyMXEUFIICBKWKON-UHFFFAOYSA-N
MW570.16 g/mol
LogP5.42
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide (PubChem CID 132743260) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide
PubChem CID132743260
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O4S/c1-5-28(30(36)32-19-22(2)3)33(20-24-12-8-6-9-13-24)29(35)21-34(25-17-16-23(4)27(31)18-25)39(37,38)26-14-10-7-11-15-26/h6-18,22,28H,5,19-21H2,1-4H3,(H,32,36)
InChIKeyMXEUFIICBKWKON-UHFFFAOYSA-N
XLogP5.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132692297
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide
CID 132739875
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172613
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132751961
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125111757
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100679262
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132753879
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 132692519
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100537786
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100591199
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100504621
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125106657

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide (CID 132743260) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide?
The InChIKey is MXEUFIICBKWKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-5-28(30(36)32-19-22(2)3)33(20-24-12-8-6-9-13-24)29(35)21-34(25-17-16-23(4)27(31)18-25)39(37,38)26-14-10-7-11-15-26/h6-18,22,28H,5,19-21H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide has a molecular weight of 570.16 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132743260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).