1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide

C29H29NO6S — CID 71034924

About 1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 71034924) has the molecular formula C29H29NO6S and a molecular weight of 519.62 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 71034924
• Molecular Formula: C29H29NO6S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide
• SMILES: C/C=C(/CC)S(=O)(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2OC)cc1
• InChI: InChI=1S/C29H29NO6S/c1-4-22(5-2)37(32,33)23-10-6-19(7-11-23)24-17-21(9-13-25(24)34-3)30-28(31)29(14-15-29)20-8-12-26-27(16-20)36-18-35-26/h4,6-13,16-17H,5,14-15,18H2,1-3H3,(H,30,31)/b22-4-
• InChIKey: QSPAQSTWKQPJLU-OZDWGKQUSA-N
• XLogP: 5.85
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide (CID 71034924) is 1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide is C/C=C(/CC)S(=O)(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2OC)cc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide?

The InChIKey is QSPAQSTWKQPJLU-OZDWGKQUSA-N. The full InChI is InChI=1S/C29H29NO6S/c1-4-22(5-2)37(32,33)23-10-6-19(7-11-23)24-17-21(9-13-25(24)34-3)30-28(31)29(14-15-29)20-8-12-26-27(16-20)36-18-35-26/h4,6-13,16-17H,5,14-15,18H2,1-3H3,(H,30,31)/b22-4-.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71034924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).