cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide

C20H25ClN4O4S — CID 171504797

IUPACcis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
SMILESCON(C)C(=O)[C@@]1(Cc2cccc(-c3ncc(Cl)cn3)c2)CC[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C20H25ClN4O4S/c1-25(29-2)19(26)20(8-7-17(11-20)24-30(3,27)28)10-14-5-4-6-15(9-14)18-22-12-16(21)13-23-18/h4-6,9,12-13,17,24H,7-8,10-11H2,1-3H3/t17-,20+/m0/s1
InChIKeyPNKXSUGUMSMWSQ-FXAWDEMLSA-N
MW452.96 g/mol
LogP2.45
Rot. Bonds7

About cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide

cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide (PubChem CID 171504797) has the molecular formula C20H25ClN4O4S and a molecular weight of 452.96 g/mol. Its IUPAC name is cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
PubChem CID171504797
Molecular FormulaC20H25ClN4O4S
Molecular Weight452.96 g/mol
Exact Mass452.13
IUPAC Namecis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
SMILESCON(C)C(=O)[C@@]1(Cc2cccc(-c3ncc(Cl)cn3)c2)CC[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C20H25ClN4O4S/c1-25(29-2)19(26)20(8-7-17(11-20)24-30(3,27)28)10-14-5-4-6-15(9-14)18-22-12-16(21)13-23-18/h4-6,9,12-13,17,24H,7-8,10-11H2,1-3H3/t17-,20+/m0/s1
InChIKeyPNKXSUGUMSMWSQ-FXAWDEMLSA-N
XLogP2.45
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 52.45
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

3-(methanesulfonamido)-N-methoxy-N-methyl-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 171504775
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-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
CID 171504710
cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 171504737
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
N-[(1S,3R)-3-(1,2-oxazolidine-2-carbonyl)-3-[(3-phenylphenyl)methyl]cyclopentyl]methanesulfonamide
CID 171504874
N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide
CID 177365234
sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 172613283
tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate
CID 177365265
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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide (CID 171504797) is cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide is CON(C)C(=O)[C@@]1(Cc2cccc(-c3ncc(Cl)cn3)c2)CC[C@H](NS(C)(=O)=O)C1.
What is the InChIKey of cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide?
The InChIKey is PNKXSUGUMSMWSQ-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H25ClN4O4S/c1-25(29-2)19(26)20(8-7-17(11-20)24-30(3,27)28)10-14-5-4-6-15(9-14)18-22-12-16(21)13-23-18/h4-6,9,12-13,17,24H,7-8,10-11H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide?
cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 171504797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).