2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile

C27H33N5O3S — CID 87663068

About 2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile

2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile (PubChem CID 87663068) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile
• PubChem CID: 87663068
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: 2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile
• SMILES: CN(c1ccc(S(=O)(=O)N2CCC(=NOCc3ccc(NCC4CC4)c(C#N)c3)CC2)cc1)C1CC1
• InChI: InChI=1S/C27H33N5O3S/c1-31(24-5-6-24)25-7-9-26(10-8-25)36(33,34)32-14-12-23(13-15-32)30-35-19-21-4-11-27(22(16-21)17-28)29-18-20-2-3-20/h4,7-11,16,20,24,29H,2-3,5-6,12-15,18-19H2,1H3
• InChIKey: GHOTWYAEICQIMS-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 98.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile?

The IUPAC name of 2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile (CID 87663068) is 2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile.

What is the SMILES notation for 2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile?

The canonical SMILES for 2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile is CN(c1ccc(S(=O)(=O)N2CCC(=NOCc3ccc(NCC4CC4)c(C#N)c3)CC2)cc1)C1CC1.

What is the InChIKey of 2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile?

The InChIKey is GHOTWYAEICQIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-31(24-5-6-24)25-7-9-26(10-8-25)36(33,34)32-14-12-23(13-15-32)30-35-19-21-4-11-27(22(16-21)17-28)29-18-20-2-3-20/h4,7-11,16,20,24,29H,2-3,5-6,12-15,18-19H2,1H3.

What are the key properties of 2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile?

2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile has a molecular weight of 507.66 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 87663068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).