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

C26H33Cl2N3O6S — CID 132693701

IUPAC2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C26H33Cl2N3O6S/c1-4-12-29-26(33)22(5-2)30(16-18-8-10-20(27)21(28)14-18)25(32)7-6-13-31(38(3,34)35)19-9-11-23-24(15-19)37-17-36-23/h8-11,14-15,22H,4-7,12-13,16-17H2,1-3H3,(H,29,33)
InChIKeyKAKORBUYTTVRJC-UHFFFAOYSA-N
MW586.54 g/mol
LogP4.60
Rot. Bonds13

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

2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132693701) has the molecular formula C26H33Cl2N3O6S and a molecular weight of 586.54 g/mol. Its IUPAC name is 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID132693701
Molecular FormulaC26H33Cl2N3O6S
Molecular Weight586.54 g/mol
Exact Mass585.15
IUPAC Name2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C26H33Cl2N3O6S/c1-4-12-29-26(33)22(5-2)30(16-18-8-10-20(27)21(28)14-18)25(32)7-6-13-31(38(3,34)35)19-9-11-23-24(15-19)37-17-36-23/h8-11,14-15,22H,4-7,12-13,16-17H2,1-3H3,(H,29,33)
InChIKeyKAKORBUYTTVRJC-UHFFFAOYSA-N
XLogP4.60
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132637842
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640189
2-[(4-chlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]-N-propylbutanamide
CID 132690649
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 132689588
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide
CID 125099958
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide
CID 100581682
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132742369
(2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595376
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132687434
2-[(3,4-dichlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132691436
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 125092425
N-[(3,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132643222

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 132693701) is 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)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-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is KAKORBUYTTVRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O6S/c1-4-12-29-26(33)22(5-2)30(16-18-8-10-20(27)21(28)14-18)25(32)7-6-13-31(38(3,34)35)19-9-11-23-24(15-19)37-17-36-23/h8-11,14-15,22H,4-7,12-13,16-17H2,1-3H3,(H,29,33).
What are the key properties of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 586.54 g/mol, XLogP of 4.60, 13 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-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132693701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).