2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide

C24H31Cl2N3O4S — CID 132684411

IUPAC2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-5-21(24(31)27-3)28(16-18-10-6-7-11-20(18)26)23(30)14-9-15-29(34(4,32)33)22-13-8-12-19(25)17(22)2/h6-8,10-13,21H,5,9,14-16H2,1-4H3,(H,27,31)
InChIKeyMNTDIISNESVDOX-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.40
Rot. Bonds11

About 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide

2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132684411) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide
PubChem CID132684411
Molecular FormulaC24H31Cl2N3O4S
Molecular Weight528.50 g/mol
Exact Mass527.14
IUPAC Name2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-5-21(24(31)27-3)28(16-18-10-6-7-11-20(18)26)23(30)14-9-15-29(34(4,32)33)22-13-8-12-19(25)17(22)2/h6-8,10-13,21H,5,9,14-16H2,1-4H3,(H,27,31)
InChIKeyMNTDIISNESVDOX-UHFFFAOYSA-N
XLogP4.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100570148
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100699521
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132683682
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 125084407
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]butanamide
CID 125093948
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125071839
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125094173
N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132751517
(2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100555002
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132690017
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 100681931
(2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100528059

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide (CID 132684411) is 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.
What is the InChIKey of 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is MNTDIISNESVDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-5-21(24(31)27-3)28(16-18-10-6-7-11-20(18)26)23(30)14-9-15-29(34(4,32)33)22-13-8-12-19(25)17(22)2/h6-8,10-13,21H,5,9,14-16H2,1-4H3,(H,27,31).
What are the key properties of 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide?
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 528.50 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132684411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).