cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid

C18H21N3O4S — CID 171504737

IUPACcis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1CC[C@](Cc2cccc(-c3ncccn3)c2)(C(=O)O)C1
InChIInChI=1S/C18H21N3O4S/c1-26(24,25)21-15-6-7-18(12-15,17(22)23)11-13-4-2-5-14(10-13)16-19-8-3-9-20-16/h2-5,8-10,15,21H,6-7,11-12H2,1H3,(H,22,23)/t15-,18+/m0/s1
InChIKeyZLSCAJFNHJMSLO-MAUKXSAKSA-N
MW375.45 g/mol
LogP1.86
Rot. Bonds6

About cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 171504737) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid
PubChem CID171504737
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namecis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1CC[C@](Cc2cccc(-c3ncccn3)c2)(C(=O)O)C1
InChIInChI=1S/C18H21N3O4S/c1-26(24,25)21-15-6-7-18(12-15,17(22)23)11-13-4-2-5-14(10-13)16-19-8-3-9-20-16/h2-5,8-10,15,21H,6-7,11-12H2,1H3,(H,22,23)/t15-,18+/m0/s1
InChIKeyZLSCAJFNHJMSLO-MAUKXSAKSA-N
XLogP1.86
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,3S)-N-hydroxy-3-(methanesulfonamido)-N-methyl-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 171504776
3-(methanesulfonamido)-N-methoxy-N-methyl-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 171504775
cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
CID 171504797
N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide
CID 177365234
N-[(1S,3R)-3-(1,2-oxazolidine-2-carbonyl)-3-[(3-phenylphenyl)methyl]cyclopentyl]methanesulfonamide
CID 171504874
cis-methyl (1R,3S)-1-[(3-chlorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 171504734
(2S,4R)-4-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]oxolane-2-carboxylic acid
CID 177365220
cis-(1R,3S)-1-[(4-bromo-3-fluorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide
CID 172613315
sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 172613283
cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
CID 171504710
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
propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate
CID 137469761

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid (CID 171504737) is cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid is CS(=O)(=O)N[C@H]1CC[C@](Cc2cccc(-c3ncccn3)c2)(C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is ZLSCAJFNHJMSLO-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-26(24,25)21-15-6-7-18(12-15,17(22)23)11-13-4-2-5-14(10-13)16-19-8-3-9-20-16/h2-5,8-10,15,21H,6-7,11-12H2,1H3,(H,22,23)/t15-,18+/m0/s1.
What are the key properties of cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 171504737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).