2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide

C28H29Cl2N3O6S — CID 132695811

IUPAC2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H29Cl2N3O6S/c1-3-24(28(35)31-2)32(17-19-9-10-20(29)15-23(19)30)27(34)18-33(40(36,37)22-7-5-4-6-8-22)21-11-12-25-26(16-21)39-14-13-38-25/h4-12,15-16,24H,3,13-14,17-18H2,1-2H3,(H,31,35)
InChIKeyROFAEDVFNPVCFL-UHFFFAOYSA-N
MW606.53 g/mol
LogP4.51
Rot. Bonds10

About 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132695811) has the molecular formula C28H29Cl2N3O6S and a molecular weight of 606.53 g/mol. Its IUPAC name is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
PubChem CID132695811
Molecular FormulaC28H29Cl2N3O6S
Molecular Weight606.53 g/mol
Exact Mass605.12
IUPAC Name2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H29Cl2N3O6S/c1-3-24(28(35)31-2)32(17-19-9-10-20(29)15-23(19)30)27(34)18-33(40(36,37)22-7-5-4-6-8-22)21-11-12-25-26(16-21)39-14-13-38-25/h4-12,15-16,24H,3,13-14,17-18H2,1-2H3,(H,31,35)
InChIKeyROFAEDVFNPVCFL-UHFFFAOYSA-N
XLogP4.51
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132694903
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132696767
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132752777
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
CID 100587462
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132693497
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132690727
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]butanamide
CID 100722298
2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132697635
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100547435
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide
CID 132637850
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645476
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132750095

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide (CID 132695811) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is ROFAEDVFNPVCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O6S/c1-3-24(28(35)31-2)32(17-19-9-10-20(29)15-23(19)30)27(34)18-33(40(36,37)22-7-5-4-6-8-22)21-11-12-25-26(16-21)39-14-13-38-25/h4-12,15-16,24H,3,13-14,17-18H2,1-2H3,(H,31,35).
What are the key properties of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 606.53 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132695811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).