N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide

C32H38ClN5O6S — CID 89127455

About N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide

N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide (PubChem CID 89127455) has the molecular formula C32H38ClN5O6S and a molecular weight of 656.21 g/mol. Its IUPAC name is N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide
• PubChem CID: 89127455
• Molecular Formula: C32H38ClN5O6S
• Molecular Weight: 656.21 g/mol
• Exact Mass: 655.22
• IUPAC Name: N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide
• SMILES: CCCC(=O)Nc1c(NCc2ccc(-c3ccccc3S(=O)(=O)N(COC)c3noc(C)c3C)c(COCC)c2)ccnc1Cl
• InChI: InChI=1S/C32H38ClN5O6S/c1-6-10-29(39)36-30-27(15-16-34-31(30)33)35-18-23-13-14-25(24(17-23)19-43-7-2)26-11-8-9-12-28(26)45(40,41)38(20-42-5)32-21(3)22(4)44-37-32/h8-9,11-17H,6-7,10,18-20H2,1-5H3,(H,34,35)(H,36,39)
• InChIKey: BXGQYHGWXVSYKT-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 135.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.21
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide?

The IUPAC name of N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide (CID 89127455) is N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide.

What is the SMILES notation for N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide?

The canonical SMILES for N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide is CCCC(=O)Nc1c(NCc2ccc(-c3ccccc3S(=O)(=O)N(COC)c3noc(C)c3C)c(COCC)c2)ccnc1Cl.

What is the InChIKey of N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide?

The InChIKey is BXGQYHGWXVSYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O6S/c1-6-10-29(39)36-30-27(15-16-34-31(30)33)35-18-23-13-14-25(24(17-23)19-43-7-2)26-11-8-9-12-28(26)45(40,41)38(20-42-5)32-21(3)22(4)44-37-32/h8-9,11-17H,6-7,10,18-20H2,1-5H3,(H,34,35)(H,36,39).

What are the key properties of N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide?

N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide has a molecular weight of 656.21 g/mol, XLogP of 6.69, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide is sourced from PubChem (CID 89127455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).