2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C30H35Cl2N3O4S — CID 132751117

IUPAC2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H35Cl2N3O4S/c1-5-28(30(37)33-18-21(2)3)34(19-25-26(31)15-10-16-27(25)32)29(36)20-35(23-12-9-11-22(4)17-23)40(38,39)24-13-7-6-8-14-24/h6-17,21,28H,5,18-20H2,1-4H3,(H,33,37)
InChIKeyBKQGVGWNBUTXGZ-UHFFFAOYSA-N
MW604.60 g/mol
LogP6.08
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132751117) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132751117
Molecular FormulaC30H35Cl2N3O4S
Molecular Weight604.60 g/mol
Exact Mass603.17
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H35Cl2N3O4S/c1-5-28(30(37)33-18-21(2)3)34(19-25-26(31)15-10-16-27(25)32)29(36)20-35(23-12-9-11-22(4)17-23)40(38,39)24-13-7-6-8-14-24/h6-17,21,28H,5,18-20H2,1-4H3,(H,33,37)
InChIKeyBKQGVGWNBUTXGZ-UHFFFAOYSA-N
XLogP6.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132755550
2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132753514
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069384
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125066811
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132755973
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125104176
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100597629
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide
CID 132739875
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132756368
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100736251
2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132755546
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100736484

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132751117) is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is BKQGVGWNBUTXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-5-28(30(37)33-18-21(2)3)34(19-25-26(31)15-10-16-27(25)32)29(36)20-35(23-12-9-11-22(4)17-23)40(38,39)24-13-7-6-8-14-24/h6-17,21,28H,5,18-20H2,1-4H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 604.60 g/mol, XLogP of 6.08, 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-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132751117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).