1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide

C30H27N3O5S — CID 59205937

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(S(=O)(=O)NCCc3ccccn3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C30H27N3O5S/c34-29(30(14-15-30)23-9-12-27-28(19-23)38-20-37-27)33-25-6-3-4-22(18-25)21-7-10-26(11-8-21)39(35,36)32-17-13-24-5-1-2-16-31-24/h1-12,16,18-19,32H,13-15,17,20H2,(H,33,34)
InChIKeyXBYPWEHUPTXOHD-UHFFFAOYSA-N
MW541.63 g/mol
LogP4.67
Rot. Bonds9

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 59205937) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID59205937
Molecular FormulaC30H27N3O5S
Molecular Weight541.63 g/mol
Exact Mass541.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(S(=O)(=O)NCCc3ccccn3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C30H27N3O5S/c34-29(30(14-15-30)23-9-12-27-28(19-23)38-20-37-27)33-25-6-3-4-22(18-25)21-7-10-26(11-8-21)39(35,36)32-17-13-24-5-1-2-16-31-24/h1-12,16,18-19,32H,13-15,17,20H2,(H,33,34)
InChIKeyXBYPWEHUPTXOHD-UHFFFAOYSA-N
XLogP4.67
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide (CID 59205937) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide is O=C(Nc1cccc(-c2ccc(S(=O)(=O)NCCc3ccccn3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is XBYPWEHUPTXOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S/c34-29(30(14-15-30)23-9-12-27-28(19-23)38-20-37-27)33-25-6-3-4-22(18-25)21-7-10-26(11-8-21)39(35,36)32-17-13-24-5-1-2-16-31-24/h1-12,16,18-19,32H,13-15,17,20H2,(H,33,34).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59205937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).