2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide

C29H33Cl2N3O4S — CID 132694279

IUPAC2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-19(2)22-11-13-23(14-12-22)34(39(37,38)24-15-9-20(3)10-16-24)18-28(35)33(21(4)29(36)32-5)17-25-26(30)7-6-8-27(25)31/h6-16,19,21H,17-18H2,1-5H3,(H,32,36)
InChIKeyBULNUSDMILRBBL-UHFFFAOYSA-N
MW590.57 g/mol
LogP5.78
Rot. Bonds10

About 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide

2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132694279) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132694279
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-19(2)22-11-13-23(14-12-22)34(39(37,38)24-15-9-20(3)10-16-24)18-28(35)33(21(4)29(36)32-5)17-25-26(30)7-6-8-27(25)31/h6-16,19,21H,17-18H2,1-5H3,(H,32,36)
InChIKeyBULNUSDMILRBBL-UHFFFAOYSA-N
XLogP5.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125106356
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132751474
2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132690097
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 125066232
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide
CID 100636638
N-tert-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132754801
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100511524
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541447
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132754756
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100707849
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132692434
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132695540

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide (CID 132694279) is 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is BULNUSDMILRBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-19(2)22-11-13-23(14-12-22)34(39(37,38)24-15-9-20(3)10-16-24)18-28(35)33(21(4)29(36)32-5)17-25-26(30)7-6-8-27(25)31/h6-16,19,21H,17-18H2,1-5H3,(H,32,36).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide?
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 590.57 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132694279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).