N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide

C28H35F4N3O4S2 — CID 171542901

About N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide

N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide (PubChem CID 171542901) has the molecular formula C28H35F4N3O4S2 and a molecular weight of 617.73 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide
• PubChem CID: 171542901
• Molecular Formula: C28H35F4N3O4S2
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.20
• IUPAC Name: N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide
• SMILES: COC1(C(=O)NS(=O)(=O)c2cc(F)c(N[C@H](CCN3CC(F)C3)CSc3ccc(F)cc3)c(F)c2)CCCCCC1
• InChI: InChI=1S/C28H35F4N3O4S2/c1-39-28(11-4-2-3-5-12-28)27(36)34-41(37,38)23-14-24(31)26(25(32)15-23)33-21(10-13-35-16-20(30)17-35)18-40-22-8-6-19(29)7-9-22/h6-9,14-15,20-21,33H,2-5,10-13,16-18H2,1H3,(H,34,36)/t21-/m1/s1
• InChIKey: RFGYDWILHXVKJV-OAQYLSRUSA-N
• XLogP: 5.26
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide?

The IUPAC name of N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide (CID 171542901) is N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide.

What is the SMILES notation for N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide?

The canonical SMILES for N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide is COC1(C(=O)NS(=O)(=O)c2cc(F)c(N[C@H](CCN3CC(F)C3)CSc3ccc(F)cc3)c(F)c2)CCCCCC1.

What is the InChIKey of N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide?

The InChIKey is RFGYDWILHXVKJV-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H35F4N3O4S2/c1-39-28(11-4-2-3-5-12-28)27(36)34-41(37,38)23-14-24(31)26(25(32)15-23)33-21(10-13-35-16-20(30)17-35)18-40-22-8-6-19(29)7-9-22/h6-9,14-15,20-21,33H,2-5,10-13,16-18H2,1H3,(H,34,36)/t21-/m1/s1.

What are the key properties of N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide?

N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide has a molecular weight of 617.73 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide is sourced from PubChem (CID 171542901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).