1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate

C28H34N2O6S — CID 159502555

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate (PubChem CID 159502555) has the molecular formula C28H34N2O6S and a molecular weight of 526.66 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate
• PubChem CID: 159502555
• Molecular Formula: C28H34N2O6S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.21
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate
• SMILES: O.O.O=C(Nc1cccc(-c2ccc(SNC[C@@H]3CCCO3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.[H][H]
• InChI: InChI=1S/C28H28N2O4S.2H2O.H2/c31-27(28(12-13-28)21-8-11-25-26(16-21)34-18-33-25)30-22-4-1-3-20(15-22)19-6-9-24(10-7-19)35-29-17-23-5-2-14-32-23;;;/h1,3-4,6-11,15-16,23,29H,2,5,12-14,17-18H2,(H,30,31);2*1H2;1H/t23-;;;/m0.../s1
• InChIKey: QRWMVBUCAFYZDY-AQUVTFJZSA-N
• XLogP: 4.12
• TPSA: 131.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate (CID 159502555) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate is O.O.O=C(Nc1cccc(-c2ccc(SNC[C@@H]3CCCO3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate?

The InChIKey is QRWMVBUCAFYZDY-AQUVTFJZSA-N. The full InChI is InChI=1S/C28H28N2O4S.2H2O.H2/c31-27(28(12-13-28)21-8-11-25-26(16-21)34-18-33-25)30-22-4-1-3-20(15-22)19-6-9-24(10-7-19)35-29-17-23-5-2-14-32-23;;;/h1,3-4,6-11,15-16,23,29H,2,5,12-14,17-18H2,(H,30,31);2*1H2;1H/t23-;;;/m0.../s1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate?

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate has a molecular weight of 526.66 g/mol, XLogP of 4.12, 8 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-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate is sourced from PubChem (CID 159502555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).