2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide

C27H35Cl2N3O6S — CID 132750483

IUPAC2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C27H35Cl2N3O6S/c1-6-22(26(34)30-27(2,3)4)31(16-18-9-10-19(28)14-21(18)29)25(33)8-7-13-32(39(5,35)36)20-11-12-23-24(15-20)38-17-37-23/h9-12,14-15,22H,6-8,13,16-17H2,1-5H3,(H,30,34)
InChIKeyHMTNKCFBMWZCOS-UHFFFAOYSA-N
MW600.57 g/mol
LogP4.99
Rot. Bonds11

About 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide

2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132750483) has the molecular formula C27H35Cl2N3O6S and a molecular weight of 600.57 g/mol. Its IUPAC name is 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132750483
Molecular FormulaC27H35Cl2N3O6S
Molecular Weight600.57 g/mol
Exact Mass599.16
IUPAC Name2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C27H35Cl2N3O6S/c1-6-22(26(34)30-27(2,3)4)31(16-18-9-10-19(28)14-21(18)29)25(33)8-7-13-32(39(5,35)36)20-11-12-23-24(15-20)38-17-37-23/h9-12,14-15,22H,6-8,13,16-17H2,1-5H3,(H,30,34)
InChIKeyHMTNKCFBMWZCOS-UHFFFAOYSA-N
XLogP4.99
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640187
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132740287
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132735561
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132742369
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132735565
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
CID 100582860
N-tert-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132740815
N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 132691840
N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132731741
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 125076525
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132693701
2-[(2,4-dichlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132745196

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide (CID 132750483) is 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is HMTNKCFBMWZCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O6S/c1-6-22(26(34)30-27(2,3)4)31(16-18-9-10-19(28)14-21(18)29)25(33)8-7-13-32(39(5,35)36)20-11-12-23-24(15-20)38-17-37-23/h9-12,14-15,22H,6-8,13,16-17H2,1-5H3,(H,30,34).
What are the key properties of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 600.57 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132750483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).