4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine

C31H41N5O6S2 — CID 67037858

About 4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine

4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine (PubChem CID 67037858) has the molecular formula C31H41N5O6S2 and a molecular weight of 643.83 g/mol. Its IUPAC name is 4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine.

Molecular Properties

• Compound Name: 4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine
• PubChem CID: 67037858
• Molecular Formula: C31H41N5O6S2
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.25
• IUPAC Name: 4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine
• SMILES: CCCCN(C(=O)Nc1cccc(CNS(=O)O)c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
• InChI: InChI=1S/C31H41N5O6S2/c1-3-4-18-36(31(37)33-27-7-5-6-25(21-27)22-32-43(38)39)28-16-19-35(20-17-28)23-24-8-12-29(13-9-24)42-30-14-10-26(11-15-30)34-44(2,40)41/h5-15,21,28,32,34H,3-4,16-20,22-23H2,1-2H3,(H,33,37)(H,38,39)
• InChIKey: PDCAQVAGAQTLCO-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 140.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine?

The IUPAC name of 4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine (CID 67037858) is 4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine.

What is the SMILES notation for 4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine?

The canonical SMILES for 4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine is CCCCN(C(=O)Nc1cccc(CNS(=O)O)c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.

What is the InChIKey of 4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine?

The InChIKey is PDCAQVAGAQTLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O6S2/c1-3-4-18-36(31(37)33-27-7-5-6-25(21-27)22-32-43(38)39)28-16-19-35(20-17-28)23-24-8-12-29(13-9-24)42-30-14-10-26(11-15-30)34-44(2,40)41/h5-15,21,28,32,34H,3-4,16-20,22-23H2,1-2H3,(H,33,37)(H,38,39).

What are the key properties of 4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine?

4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine has a molecular weight of 643.83 g/mol, XLogP of 5.38, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine is sourced from PubChem (CID 67037858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).