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

C33H32N4O5S — CID 59206282

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C33H32N4O5S/c1-23-5-9-26(35-32(38)33(13-14-33)25-8-12-29-30(20-25)42-22-41-29)21-28(23)24-6-10-27(11-7-24)43(39,40)37-18-16-36(17-19-37)31-4-2-3-15-34-31/h2-12,15,20-21H,13-14,16-19,22H2,1H3,(H,35,38)
InChIKeySCUYWKFYGQUTKD-UHFFFAOYSA-N
MW596.71 g/mol
LogP4.97
Rot. Bonds7

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

1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 59206282) has the molecular formula C33H32N4O5S and a molecular weight of 596.71 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID59206282
Molecular FormulaC33H32N4O5S
Molecular Weight596.71 g/mol
Exact Mass596.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C33H32N4O5S/c1-23-5-9-26(35-32(38)33(13-14-33)25-8-12-29-30(20-25)42-22-41-29)21-28(23)24-6-10-27(11-7-24)43(39,40)37-18-16-36(17-19-37)31-4-2-3-15-34-31/h2-12,15,20-21H,13-14,16-19,22H2,1H3,(H,35,38)
InChIKeySCUYWKFYGQUTKD-UHFFFAOYSA-N
XLogP4.97
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropane-1-carboxamide (CID 59206282) is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is SCUYWKFYGQUTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O5S/c1-23-5-9-26(35-32(38)33(13-14-33)25-8-12-29-30(20-25)42-22-41-29)21-28(23)24-6-10-27(11-7-24)43(39,40)37-18-16-36(17-19-37)31-4-2-3-15-34-31/h2-12,15,20-21H,13-14,16-19,22H2,1H3,(H,35,38).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 596.71 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).