2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide

C23H29N3O6S — CID 100551498

IUPAC2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C23H29N3O6S/c1-16(2)24-23(28)18-7-4-5-8-19(18)25-22(27)9-6-12-26(33(3,29)30)17-10-11-20-21(15-17)32-14-13-31-20/h4-5,7-8,10-11,15-16H,6,9,12-14H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyFVHKJPBHAKUCNN-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.78
Rot. Bonds9

About 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide

2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide (PubChem CID 100551498) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide
PubChem CID100551498
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C23H29N3O6S/c1-16(2)24-23(28)18-7-4-5-8-19(18)25-22(27)9-6-12-26(33(3,29)30)17-10-11-20-21(15-17)32-14-13-31-20/h4-5,7-8,10-11,15-16H,6,9,12-14H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyFVHKJPBHAKUCNN-UHFFFAOYSA-N
XLogP2.78
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide
CID 53287609
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
CID 53287608
2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide
CID 21367609
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-4-methyl-4-phenylpentan-2-yl]butanamide
CID 100524193
N-butan-2-yl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzamide
CID 133262283
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoic acid
CID 91671468
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 100608134
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 125052952
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53287843
1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea
CID 113071711
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide
CID 53287778
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
CID 133210352

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide (CID 100551498) is 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide?
The InChIKey is FVHKJPBHAKUCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-16(2)24-23(28)18-7-4-5-8-19(18)25-22(27)9-6-12-26(33(3,29)30)17-10-11-20-21(15-17)32-14-13-31-20/h4-5,7-8,10-11,15-16H,6,9,12-14H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide?
2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide has a molecular weight of 475.57 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 100551498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).