N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide

C29H43ClN4O3S — CID 143632175

About N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide

N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide (PubChem CID 143632175) has the molecular formula C29H43ClN4O3S and a molecular weight of 563.21 g/mol. Its IUPAC name is N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide.

Molecular Properties

• Compound Name: N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
• PubChem CID: 143632175
• Molecular Formula: C29H43ClN4O3S
• Molecular Weight: 563.21 g/mol
• Exact Mass: 562.27
• IUPAC Name: N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
• SMILES: COc1cc(C)c(S(=O)N(C)CCC(=O)NC2CCN(c3ccc(CN(C)C(C)C)cc3Cl)CC2)c(C)c1
• InChI: InChI=1S/C29H43ClN4O3S/c1-20(2)32(5)19-23-8-9-27(26(30)18-23)34-14-10-24(11-15-34)31-28(35)12-13-33(6)38(36)29-21(3)16-25(37-7)17-22(29)4/h8-9,16-18,20,24H,10-15,19H2,1-7H3,(H,31,35)
• InChIKey: HKQBMUJLEJVTLP-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.21
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?

The IUPAC name of N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide (CID 143632175) is N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide.

What is the SMILES notation for N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?

The canonical SMILES for N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide is COc1cc(C)c(S(=O)N(C)CCC(=O)NC2CCN(c3ccc(CN(C)C(C)C)cc3Cl)CC2)c(C)c1.

What is the InChIKey of N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?

The InChIKey is HKQBMUJLEJVTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClN4O3S/c1-20(2)32(5)19-23-8-9-27(26(30)18-23)34-14-10-24(11-15-34)31-28(35)12-13-33(6)38(36)29-21(3)16-25(37-7)17-22(29)4/h8-9,16-18,20,24H,10-15,19H2,1-7H3,(H,31,35).

What are the key properties of N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?

N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide has a molecular weight of 563.21 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide is sourced from PubChem (CID 143632175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).