[(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone

C20H30N2O3S — CID 27796780

IUPAC[(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@H]3C)CC2)c(C)c1C
InChIInChI=1S/C20H30N2O3S/c1-12-11-18(12)20(23)21-7-9-22(10-8-21)26(24,25)19-16(5)14(3)13(2)15(4)17(19)6/h12,18H,7-11H2,1-6H3/t12-,18+/m1/s1
InChIKeyAPKIIHGYAAWYFJ-XIKOKIGWSA-N
MW378.54 g/mol
LogP2.72
Rot. Bonds3

About [(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone

[(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 27796780) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is [(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID27796780
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name[(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@H]3C)CC2)c(C)c1C
InChIInChI=1S/C20H30N2O3S/c1-12-11-18(12)20(23)21-7-9-22(10-8-21)26(24,25)19-16(5)14(3)13(2)15(4)17(19)6/h12,18H,7-11H2,1-6H3/t12-,18+/m1/s1
InChIKeyAPKIIHGYAAWYFJ-XIKOKIGWSA-N
XLogP2.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9221061
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496065
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 51151012
(E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9221066
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9221068
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975076
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9496499
[(1R,2S)-2-methylcyclopropyl]-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9344045
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
[(1S,2R)-2-methylcyclopropyl]-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496274
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496684
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 26559088

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 27796780) is [(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@H]3C)CC2)c(C)c1C.
What is the InChIKey of [(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is APKIIHGYAAWYFJ-XIKOKIGWSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-12-11-18(12)20(23)21-7-9-22(10-8-21)26(24,25)19-16(5)14(3)13(2)15(4)17(19)6/h12,18H,7-11H2,1-6H3/t12-,18+/m1/s1.
What are the key properties of [(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone?
[(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 378.54 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 27796780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).