N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine

C28H32ClN3O3S — CID 154041518

About N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine

N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine (PubChem CID 154041518) has the molecular formula C28H32ClN3O3S and a molecular weight of 526.10 g/mol. Its IUPAC name is N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine
• PubChem CID: 154041518
• Molecular Formula: C28H32ClN3O3S
• Molecular Weight: 526.10 g/mol
• Exact Mass: 525.19
• IUPAC Name: N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine
• SMILES: Cc1cc(C(C[C@H](c2ccc(C3CCN(S(C)(=O)=O)CC3)cc2)c2ccc(Cl)cc2C)=NO)ccn1
• InChI: InChI=1S/C28H32ClN3O3S/c1-19-16-25(29)8-9-26(19)27(18-28(31-33)24-10-13-30-20(2)17-24)23-6-4-21(5-7-23)22-11-14-32(15-12-22)36(3,34)35/h4-10,13,16-17,22,27,33H,11-12,14-15,18H2,1-3H3/t27-/m1/s1
• InChIKey: QGZBOIHXNMNBTJ-HHHXNRCGSA-N
• XLogP: 5.89
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.10
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine?

The IUPAC name of N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine (CID 154041518) is N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine.

What is the SMILES notation for N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine?

The canonical SMILES for N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine is Cc1cc(C(C[C@H](c2ccc(C3CCN(S(C)(=O)=O)CC3)cc2)c2ccc(Cl)cc2C)=NO)ccn1.

What is the InChIKey of N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine?

The InChIKey is QGZBOIHXNMNBTJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H32ClN3O3S/c1-19-16-25(29)8-9-26(19)27(18-28(31-33)24-10-13-30-20(2)17-24)23-6-4-21(5-7-23)22-11-14-32(15-12-22)36(3,34)35/h4-10,13,16-17,22,27,33H,11-12,14-15,18H2,1-3H3/t27-/m1/s1.

What are the key properties of N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine?

N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine has a molecular weight of 526.10 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine is sourced from PubChem (CID 154041518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).