4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide

C22H31N3O5S — CID 34141788

IUPAC4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)n(C)c1
InChIInChI=1S/C22H31N3O5S/c1-6-25(7-2)31(27,28)17-13-18(24(5)14-17)22(26)23-21(15(3)4)16-8-9-19-20(12-16)30-11-10-29-19/h8-9,12-15,21H,6-7,10-11H2,1-5H3,(H,23,26)/t21-/m0/s1
InChIKeyUJNQPAWSQLGBOX-NRFANRHFSA-N
MW449.57 g/mol
LogP2.95
Rot. Bonds8

About 4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide

4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide (PubChem CID 34141788) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide
PubChem CID34141788
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)n(C)c1
InChIInChI=1S/C22H31N3O5S/c1-6-25(7-2)31(27,28)17-13-18(24(5)14-17)22(26)23-21(15(3)4)16-8-9-19-20(12-16)30-11-10-29-19/h8-9,12-15,21H,6-7,10-11H2,1-5H3,(H,23,26)/t21-/m0/s1
InChIKeyUJNQPAWSQLGBOX-NRFANRHFSA-N
XLogP2.95
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide
CID 55579623
5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide
CID 55454599
4-(diethylsulfamoyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylpyrrole-2-carboxamide
CID 16574023
3-(diethylsulfamoyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methoxybenzamide
CID 55387829
4-(diethylsulfamoyl)-1-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]pyrrole-2-carboxamide
CID 46441254
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
CID 9193516
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-methylpyrazine-2-carboxamide
CID 27676248
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119691905
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8681460
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide (CID 34141788) is 4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide is CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)n(C)c1.
What is the InChIKey of 4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is UJNQPAWSQLGBOX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-6-25(7-2)31(27,28)17-13-18(24(5)14-17)22(26)23-21(15(3)4)16-8-9-19-20(12-16)30-11-10-29-19/h8-9,12-15,21H,6-7,10-11H2,1-5H3,(H,23,26)/t21-/m0/s1.
What are the key properties of 4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide?
4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 34141788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).