[5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate

C35H39ClF2N2O7S2 — CID 175886074

IUPAC[5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(F)(F)CCOc2c(Cl)cc(C(C)(C)c3ccc(OCC45CC(NS(C)(=O)=O)(C4)C5)cc3)cc2C#N)cc1
InChIInChI=1S/C35H39ClF2N2O7S2/c1-24-5-11-29(12-6-24)49(43,44)47-16-14-35(37,38)13-15-45-31-25(19-39)17-27(18-30(31)36)32(2,3)26-7-9-28(10-8-26)46-23-33-20-34(21-33,22-33)40-48(4,41)42/h5-12,17-18,40H,13-16,20-23H2,1-4H3
InChIKeyBUNDEYLRGORIAE-UHFFFAOYSA-N
MW737.29 g/mol
LogP6.90
Rot. Bonds16

About [5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate

[5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate (PubChem CID 175886074) has the molecular formula C35H39ClF2N2O7S2 and a molecular weight of 737.29 g/mol. Its IUPAC name is [5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate
PubChem CID175886074
Molecular FormulaC35H39ClF2N2O7S2
Molecular Weight737.29 g/mol
Exact Mass736.19
IUPAC Name[5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(F)(F)CCOc2c(Cl)cc(C(C)(C)c3ccc(OCC45CC(NS(C)(=O)=O)(C4)C5)cc3)cc2C#N)cc1
InChIInChI=1S/C35H39ClF2N2O7S2/c1-24-5-11-29(12-6-24)49(43,44)47-16-14-35(37,38)13-15-45-31-25(19-39)17-27(18-30(31)36)32(2,3)26-7-9-28(10-8-26)46-23-33-20-34(21-33,22-33)40-48(4,41)42/h5-12,17-18,40H,13-16,20-23H2,1-4H3
InChIKeyBUNDEYLRGORIAE-UHFFFAOYSA-N
XLogP6.90
TPSA131.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.29
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate (CID 175886074) is [5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(F)(F)CCOc2c(Cl)cc(C(C)(C)c3ccc(OCC45CC(NS(C)(=O)=O)(C4)C5)cc3)cc2C#N)cc1.
What is the InChIKey of [5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate?
The InChIKey is BUNDEYLRGORIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClF2N2O7S2/c1-24-5-11-29(12-6-24)49(43,44)47-16-14-35(37,38)13-15-45-31-25(19-39)17-27(18-30(31)36)32(2,3)26-7-9-28(10-8-26)46-23-33-20-34(21-33,22-33)40-48(4,41)42/h5-12,17-18,40H,13-16,20-23H2,1-4H3.
What are the key properties of [5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate?
[5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate has a molecular weight of 737.29 g/mol, XLogP of 6.90, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 175886074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).