(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide

C21H30N4O3S — CID 9286693

IUPAC(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
SMILESC[C@H](C(=O)N[C@H]1CCCC[C@@H]1C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C21H30N4O3S/c1-16-7-3-5-9-19(16)23-21(26)17(2)24-11-13-25(14-12-24)29(27,28)20-10-6-4-8-18(20)15-22/h4,6,8,10,16-17,19H,3,5,7,9,11-14H2,1-2H3,(H,23,26)/t16-,17+,19-/m0/s1
InChIKeyXMBSYPPRKUMLEH-SCTDSRPQSA-N
MW418.56 g/mol
LogP1.95
Rot. Bonds5

About (2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide

(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide (PubChem CID 9286693) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
PubChem CID9286693
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
SMILESC[C@H](C(=O)N[C@H]1CCCC[C@@H]1C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C21H30N4O3S/c1-16-7-3-5-9-19(16)23-21(26)17(2)24-11-13-25(14-12-24)29(27,28)20-10-6-4-8-18(20)15-22/h4,6,8,10,16-17,19H,3,5,7,9,11-14H2,1-2H3,(H,23,26)/t16-,17+,19-/m0/s1
InChIKeyXMBSYPPRKUMLEH-SCTDSRPQSA-N
XLogP1.95
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8749274
(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11932663
2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286682
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]propanamide
CID 110750534
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 8757891
(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 8746280
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 8748651
(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide
CID 40758746
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2533044
(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 27253011
2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110708874
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11938600

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide (CID 9286693) is (2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide is C[C@H](C(=O)N[C@H]1CCCC[C@@H]1C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of (2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The InChIKey is XMBSYPPRKUMLEH-SCTDSRPQSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-16-7-3-5-9-19(16)23-21(26)17(2)24-11-13-25(14-12-24)29(27,28)20-10-6-4-8-18(20)15-22/h4,6,8,10,16-17,19H,3,5,7,9,11-14H2,1-2H3,(H,23,26)/t16-,17+,19-/m0/s1.
What are the key properties of (2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide has a molecular weight of 418.56 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 9286693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).