sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate

C27H26F2NNaO5S — CID 172613283

IUPACsodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
SMILESCS(=O)(=O)N[C@H]1CC[C@](Cc2ccc(F)c(-c3cccc(F)c3OCc3ccccc3)c2)(C(=O)[O-])C1.[Na+]
InChIInChI=1S/C27H27F2NO5S.Na/c1-36(33,34)30-20-12-13-27(16-20,26(31)32)15-19-10-11-23(28)22(14-19)21-8-5-9-24(29)25(21)35-17-18-6-3-2-4-7-18;/h2-11,14,20,30H,12-13,15-17H2,1H3,(H,31,32);/q;+1/p-1/t20-,27+;/m0./s1
InChIKeyGHYZJTFAKGBVGB-KEKIQIHDSA-M
MW537.56 g/mol
LogP0.60
Rot. Bonds9

About sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate

sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate (PubChem CID 172613283) has the molecular formula C27H26F2NNaO5S and a molecular weight of 537.56 g/mol. Its IUPAC name is sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namesodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
PubChem CID172613283
Molecular FormulaC27H26F2NNaO5S
Molecular Weight537.56 g/mol
Exact Mass537.14
IUPAC Namesodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
SMILESCS(=O)(=O)N[C@H]1CC[C@](Cc2ccc(F)c(-c3cccc(F)c3OCc3ccccc3)c2)(C(=O)[O-])C1.[Na+]
InChIInChI=1S/C27H27F2NO5S.Na/c1-36(33,34)30-20-12-13-27(16-20,26(31)32)15-19-10-11-23(28)22(14-19)21-8-5-9-24(29)25(21)35-17-18-6-3-2-4-7-18;/h2-11,14,20,30H,12-13,15-17H2,1H3,(H,31,32);/q;+1/p-1/t20-,27+;/m0./s1
InChIKeyGHYZJTFAKGBVGB-KEKIQIHDSA-M
XLogP0.60
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide
CID 172613291
cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate
CID 172613546
cis-methyl (1R,3S)-1-[[4-fluoro-3-(2-methyl-4-phenylmethoxy-1,3-thiazol-5-yl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 172613039
(1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide
CID 172613449
cis-methyl (1R,3S)-1-[(3-chlorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 171504734
cis-(1R,3S)-1-[(4-bromo-3-fluorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide
CID 172613315
cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 171504737
cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
CID 171504710
3-(methanesulfonamido)-N-methoxy-N-methyl-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 171504775
cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide
CID 171504869
ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate
CID 177365329
N-[(1S,3R)-3-[(3-bromo-4-fluorophenyl)methyl]-3-[4-[(1S)-1-phenylmethoxyethyl]-1,3-oxazol-2-yl]cyclopentyl]methanesulfonamide
CID 172613412

Frequently Asked Questions

What is the IUPAC name of sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate?
The IUPAC name of sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate (CID 172613283) is sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate.
What is the SMILES notation for sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate?
The canonical SMILES for sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate is CS(=O)(=O)N[C@H]1CC[C@](Cc2ccc(F)c(-c3cccc(F)c3OCc3ccccc3)c2)(C(=O)[O-])C1.[Na+].
What is the InChIKey of sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate?
The InChIKey is GHYZJTFAKGBVGB-KEKIQIHDSA-M. The full InChI is InChI=1S/C27H27F2NO5S.Na/c1-36(33,34)30-20-12-13-27(16-20,26(31)32)15-19-10-11-23(28)22(14-19)21-8-5-9-24(29)25(21)35-17-18-6-3-2-4-7-18;/h2-11,14,20,30H,12-13,15-17H2,1H3,(H,31,32);/q;+1/p-1/t20-,27+;/m0./s1.
What are the key properties of sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate?
sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate has a molecular weight of 537.56 g/mol, XLogP of 0.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate is sourced from PubChem (CID 172613283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).