4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide

C23H30N2O6S — CID 100754020

IUPAC4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide
SMILESCOc1ccc(CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N2O6S/c1-29-20-10-7-18(8-11-20)5-3-13-24-23(26)6-4-14-25(32(2,27)28)19-9-12-21-22(17-19)31-16-15-30-21/h7-12,17H,3-6,13-16H2,1-2H3,(H,24,26)
InChIKeySRHKTSMGYJBJFW-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.76
Rot. Bonds11

About 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide (PubChem CID 100754020) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide.

Molecular Properties

Compound Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide
PubChem CID100754020
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide
SMILESCOc1ccc(CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N2O6S/c1-29-20-10-7-18(8-11-20)5-3-13-24-23(26)6-4-14-25(32(2,27)28)19-9-12-21-22(17-19)31-16-15-30-21/h7-12,17H,3-6,13-16H2,1-2H3,(H,24,26)
InChIKeySRHKTSMGYJBJFW-UHFFFAOYSA-N
XLogP2.76
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30248576
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 110627843
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-methylbutanamide
CID 53287608
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 53281033
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53287843
3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 113146189
(2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600536
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53288075
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoic acid
CID 91671468
N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132744657
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132680660

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide?
The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide (CID 100754020) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide.
What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide?
The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide is COc1ccc(CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide?
The InChIKey is SRHKTSMGYJBJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-29-20-10-7-18(8-11-20)5-3-13-24-23(26)6-4-14-25(32(2,27)28)19-9-12-21-22(17-19)31-16-15-30-21/h7-12,17H,3-6,13-16H2,1-2H3,(H,24,26).
What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide?
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide has a molecular weight of 462.57 g/mol, XLogP of 2.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide is sourced from PubChem (CID 100754020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).