4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C27H39N3O6S — CID 91664005

About 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 91664005) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• PubChem CID: 91664005
• Molecular Formula: C27H39N3O6S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.26
• IUPAC Name: 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(C)cc2)C(C)C)ccc1OC
• InChI: InChI=1S/C27H39N3O6S/c1-19(2)30(27(31)21-9-12-25(35-5)26(15-21)36-14-6-13-34-4)18-22-16-28-17-24(22)29-37(32,33)23-10-7-20(3)8-11-23/h7-12,15,19,22,24,28-29H,6,13-14,16-18H2,1-5H3/t22-,24+/m0/s1
• InChIKey: RCXREJXZQYBNRM-LADGPHEKSA-N
• XLogP: 2.84
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 91664005) is 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(C)cc2)C(C)C)ccc1OC.

What is the InChIKey of 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The InChIKey is RCXREJXZQYBNRM-LADGPHEKSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-19(2)30(27(31)21-9-12-25(35-5)26(15-21)36-14-6-13-34-4)18-22-16-28-17-24(22)29-37(32,33)23-10-7-20(3)8-11-23/h7-12,15,19,22,24,28-29H,6,13-14,16-18H2,1-5H3/t22-,24+/m0/s1.

What are the key properties of 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 533.69 g/mol, XLogP of 2.84, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 91664005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).