trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

C21H28N4O4S — CID 71455276

IUPACtrans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1
InChIInChI=1S/C21H28N4O4S/c1-30(28,29)17-8-6-16(7-9-17)24-12-14-25(15-13-24)21(27)19-5-3-2-4-18(19)20(26)23-11-10-22/h6-9,18-19H,2-5,11-15H2,1H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyVNQPOUUFPRFJLK-RTBURBONSA-N
MW432.55 g/mol
LogP1.18
Rot. Bonds5

About trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 71455276) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID71455276
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Nametrans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1
InChIInChI=1S/C21H28N4O4S/c1-30(28,29)17-8-6-16(7-9-17)24-12-14-25(15-13-24)21(27)19-5-3-2-4-18(19)20(26)23-11-10-22/h6-9,18-19H,2-5,11-15H2,1H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyVNQPOUUFPRFJLK-RTBURBONSA-N
XLogP1.18
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1151669
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 25133836
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70274227
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2S)-2-methyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70275845
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70275923
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,2-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70281040
N-[4-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1151697
N-{4-[({[4-(piperidin-1-ylcarbonyl)cyclohexyl]methyl}amino)sulfonyl]phenyl}acetamide
CID 4340275
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,5-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 25133837
trans-(1R,2R)-N-(cyanomethyl)-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 60195902
trans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 71458924
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one
CID 90654719

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 71455276) is trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1.
What is the InChIKey of trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is VNQPOUUFPRFJLK-RTBURBONSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-30(28,29)17-8-6-16(7-9-17)24-12-14-25(15-13-24)21(27)19-5-3-2-4-18(19)20(26)23-11-10-22/h6-9,18-19H,2-5,11-15H2,1H3,(H,23,26)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 71455276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).