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

C29H33FN2O5S — CID 172613546

IUPACcis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)c(-c3ccccc3OCc3ccccc3)c2)CC[C@H](NS(=O)(=O)N(C)C)C1
InChIInChI=1S/C29H33FN2O5S/c1-32(2)38(34,35)31-23-15-16-29(19-23,28(33)36-3)18-22-13-14-26(30)25(17-22)24-11-7-8-12-27(24)37-20-21-9-5-4-6-10-21/h4-14,17,23,31H,15-16,18-20H2,1-3H3/t23-,29+/m0/s1
InChIKeyOTCUSFGBKJJMPJ-MUAVYFROSA-N
MW540.66 g/mol
LogP4.72
Rot. Bonds10

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

cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate (PubChem CID 172613546) has the molecular formula C29H33FN2O5S and a molecular weight of 540.66 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate
PubChem CID172613546
Molecular FormulaC29H33FN2O5S
Molecular Weight540.66 g/mol
Exact Mass540.21
IUPAC Namecis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)c(-c3ccccc3OCc3ccccc3)c2)CC[C@H](NS(=O)(=O)N(C)C)C1
InChIInChI=1S/C29H33FN2O5S/c1-32(2)38(34,35)31-23-15-16-29(19-23,28(33)36-3)18-22-13-14-26(30)25(17-22)24-11-7-8-12-27(24)37-20-21-9-5-4-6-10-21/h4-14,17,23,31H,15-16,18-20H2,1-3H3/t23-,29+/m0/s1
InChIKeyOTCUSFGBKJJMPJ-MUAVYFROSA-N
XLogP4.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 172613283
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)-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
cis-(1R,3S)-1-[(4-bromo-3-fluorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide
CID 172613315
cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
CID 171504710
methyl 1-[2,6-bis(phenylmethoxy)phenyl]cyclopropane-1-carboxylate
CID 146486756
2-fluoro-4-(2-phenylmethoxyphenyl)benzoic acid
CID 53228660
1-[4-fluoro-2-(2-phenylmethoxyphenyl)phenyl]ethanone
CID 172649387
1-[(4-bromo-3-phenylmethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 135313696

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate (CID 172613546) is cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate is COC(=O)[C@@]1(Cc2ccc(F)c(-c3ccccc3OCc3ccccc3)c2)CC[C@H](NS(=O)(=O)N(C)C)C1.
What is the InChIKey of cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate?
The InChIKey is OTCUSFGBKJJMPJ-MUAVYFROSA-N. The full InChI is InChI=1S/C29H33FN2O5S/c1-32(2)38(34,35)31-23-15-16-29(19-23,28(33)36-3)18-22-13-14-26(30)25(17-22)24-11-7-8-12-27(24)37-20-21-9-5-4-6-10-21/h4-14,17,23,31H,15-16,18-20H2,1-3H3/t23-,29+/m0/s1.
What are the key properties of cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate?
cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate has a molecular weight of 540.66 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-(dimethylsulfamoylamino)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 172613546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).