N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide

C22H27N5O2S — CID 177365234

IUPACN-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide
SMILESCCn1ccnc1[C@@]1(Cc2cccc(-c3ncccn3)c2)CC[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C22H27N5O2S/c1-3-27-13-12-25-21(27)22(9-8-19(16-22)26-30(2,28)29)15-17-6-4-7-18(14-17)20-23-10-5-11-24-20/h4-7,10-14,19,26H,3,8-9,15-16H2,1-2H3/t19-,22+/m0/s1
InChIKeyGKERADGHZBYMCY-SIKLNZKXSA-N
MW425.56 g/mol
LogP2.94
Rot. Bonds7

About N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide

N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide (PubChem CID 177365234) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide
PubChem CID177365234
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide
SMILESCCn1ccnc1[C@@]1(Cc2cccc(-c3ncccn3)c2)CC[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C22H27N5O2S/c1-3-27-13-12-25-21(27)22(9-8-19(16-22)26-30(2,28)29)15-17-6-4-7-18(14-17)20-23-10-5-11-24-20/h4-7,10-14,19,26H,3,8-9,15-16H2,1-2H3/t19-,22+/m0/s1
InChIKeyGKERADGHZBYMCY-SIKLNZKXSA-N
XLogP2.94
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 171504737
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-[[3-(1-ethylimidazol-2-yl)phenyl]methyl]cyclopropanamine
CID 63975192
N-[(1S,3R)-3-(1,2-oxazolidine-2-carbonyl)-3-[(3-phenylphenyl)methyl]cyclopentyl]methanesulfonamide
CID 171504874
propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate
CID 137469761
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
tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate
CID 177365265
4-(1-ethylimidazol-2-yl)-4-fluorocyclohexan-1-amine
CID 112562516
N-[(7S,8S)-8-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-7-yl]methanesulfonamide
CID 150648249

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide?
The IUPAC name of N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide (CID 177365234) is N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide.
What is the SMILES notation for N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide?
The canonical SMILES for N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide is CCn1ccnc1[C@@]1(Cc2cccc(-c3ncccn3)c2)CC[C@H](NS(C)(=O)=O)C1.
What is the InChIKey of N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide?
The InChIKey is GKERADGHZBYMCY-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-3-27-13-12-25-21(27)22(9-8-19(16-22)26-30(2,28)29)15-17-6-4-7-18(14-17)20-23-10-5-11-24-20/h4-7,10-14,19,26H,3,8-9,15-16H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide?
N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide has a molecular weight of 425.56 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-(1-ethylimidazol-2-yl)-3-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentyl]methanesulfonamide is sourced from PubChem (CID 177365234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).