2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylpropanamide

C30H34ClN3O6S — CID 132750099

IUPAC2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H34ClN3O6S/c1-21(29(36)32-30(2,3)4)33(19-22-10-8-9-13-25(22)31)28(35)20-34(41(37,38)24-11-6-5-7-12-24)23-14-15-26-27(18-23)40-17-16-39-26/h5-15,18,21H,16-17,19-20H2,1-4H3,(H,32,36)
InChIKeyXLSHORTVYKHYMB-UHFFFAOYSA-N
MW600.14 g/mol
LogP4.64
Rot. Bonds9

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 132750099) has the molecular formula C30H34ClN3O6S and a molecular weight of 600.14 g/mol. Its IUPAC name is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID132750099
Molecular FormulaC30H34ClN3O6S
Molecular Weight600.14 g/mol
Exact Mass599.19
IUPAC Name2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H34ClN3O6S/c1-21(29(36)32-30(2,3)4)33(19-22-10-8-9-13-25(22)31)28(35)20-34(41(37,38)24-11-6-5-7-12-24)23-14-15-26-27(18-23)40-17-16-39-26/h5-15,18,21H,16-17,19-20H2,1-4H3,(H,32,36)
InChIKeyXLSHORTVYKHYMB-UHFFFAOYSA-N
XLogP4.64
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.14
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100673641
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132750095
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132746399
N-tert-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132752418
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132752777
(2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide
CID 100673656
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide
CID 132757586
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194391
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132625375
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132644606
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide
CID 132755475
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100644094

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 132750099) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)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-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is XLSHORTVYKHYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O6S/c1-21(29(36)32-30(2,3)4)33(19-22-10-8-9-13-25(22)31)28(35)20-34(41(37,38)24-11-6-5-7-12-24)23-14-15-26-27(18-23)40-17-16-39-26/h5-15,18,21H,16-17,19-20H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 600.14 g/mol, XLogP of 4.64, 9 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-chlorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132750099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).