cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide

C21H24F2N4O4S — CID 171504869

IUPACcis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide
SMILESC=CS(=O)(=O)N[C@H]1CC[C@](Cc2ccc(F)c(-c3ncc(F)cn3)c2)(C(=O)N(C)OC)C1
InChIInChI=1S/C21H24F2N4O4S/c1-4-32(29,30)26-16-7-8-21(11-16,20(28)27(2)31-3)10-14-5-6-18(23)17(9-14)19-24-12-15(22)13-25-19/h4-6,9,12-13,16,26H,1,7-8,10-11H2,2-3H3/t16-,21+/m0/s1
InChIKeyJEUCCOLZMUQQGY-HRAATJIYSA-N
MW466.51 g/mol
LogP2.59
Rot. Bonds8

About cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide

cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide (PubChem CID 171504869) has the molecular formula C21H24F2N4O4S and a molecular weight of 466.51 g/mol. Its IUPAC name is cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide
PubChem CID171504869
Molecular FormulaC21H24F2N4O4S
Molecular Weight466.51 g/mol
Exact Mass466.15
IUPAC Namecis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide
SMILESC=CS(=O)(=O)N[C@H]1CC[C@](Cc2ccc(F)c(-c3ncc(F)cn3)c2)(C(=O)N(C)OC)C1
InChIInChI=1S/C21H24F2N4O4S/c1-4-32(29,30)26-16-7-8-21(11-16,20(28)27(2)31-3)10-14-5-6-18(23)17(9-14)19-24-12-15(22)13-25-19/h4-6,9,12-13,16,26H,1,7-8,10-11H2,2-3H3/t16-,21+/m0/s1
InChIKeyJEUCCOLZMUQQGY-HRAATJIYSA-N
XLogP2.59
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
CID 171504710
cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
CID 171504797
3-(methanesulfonamido)-N-methoxy-N-methyl-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 171504775
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
sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 172613283
cis-(1R,3S)-N-hydroxy-3-(methanesulfonamido)-N-methyl-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 171504776
cis-(1R,3S)-1-[(4-bromo-3-fluorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide
CID 172613315
(1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide
CID 171504762
cis-methyl (1R,3S)-1-[(3-chlorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 171504734
cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 171504737
1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65422980

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide (CID 171504869) is cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide is C=CS(=O)(=O)N[C@H]1CC[C@](Cc2ccc(F)c(-c3ncc(F)cn3)c2)(C(=O)N(C)OC)C1.
What is the InChIKey of cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide?
The InChIKey is JEUCCOLZMUQQGY-HRAATJIYSA-N. The full InChI is InChI=1S/C21H24F2N4O4S/c1-4-32(29,30)26-16-7-8-21(11-16,20(28)27(2)31-3)10-14-5-6-18(23)17(9-14)19-24-12-15(22)13-25-19/h4-6,9,12-13,16,26H,1,7-8,10-11H2,2-3H3/t16-,21+/m0/s1.
What are the key properties of cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide?
cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(ethenylsulfonylamino)-1-[[4-fluoro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 171504869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).