3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide

C16H25N3O5S — CID 113146189

IUPAC3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide
SMILESCN(C)CCNC(=O)CCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C16H25N3O5S/c1-18(2)9-7-17-16(20)6-8-19(25(3,21)22)13-4-5-14-15(12-13)24-11-10-23-14/h4-5,12H,6-11H2,1-3H3,(H,17,20)
InChIKeyXIPCYEZXMKASEK-UHFFFAOYSA-N
MW371.46 g/mol
LogP0.29
Rot. Bonds8

About 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide

3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide (PubChem CID 113146189) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide
PubChem CID113146189
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Name3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide
SMILESCN(C)CCNC(=O)CCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C16H25N3O5S/c1-18(2)9-7-17-16(20)6-8-19(25(3,21)22)13-4-5-14-15(12-13)24-11-10-23-14/h4-5,12H,6-11H2,1-3H3,(H,17,20)
InChIKeyXIPCYEZXMKASEK-UHFFFAOYSA-N
XLogP0.29
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]ethyl]butanamide
CID 113071629
3-(4-chloro-N-methylsulfonylanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 113143874
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
CID 53287608
1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea
CID 113071711
N-[2-(dimethylamino)ethyl]-3-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142352
3-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 113146558
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoic acid
CID 91671468
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide
CID 53287677
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide
CID 100754020
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2-methoxyethyl)acetamide
CID 113156555
N-(2-aminoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 28769971
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide
CID 133219151

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide?
The IUPAC name of 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide (CID 113146189) is 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide.
What is the SMILES notation for 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide?
The canonical SMILES for 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide is CN(C)CCNC(=O)CCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide?
The InChIKey is XIPCYEZXMKASEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-18(2)9-7-17-16(20)6-8-19(25(3,21)22)13-4-5-14-15(12-13)24-11-10-23-14/h4-5,12H,6-11H2,1-3H3,(H,17,20).
What are the key properties of 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide?
3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide has a molecular weight of 371.46 g/mol, XLogP of 0.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide is sourced from PubChem (CID 113146189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).