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

C23H30N4O4S — CID 25133836

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1
InChIInChI=1S/C23H30N4O4S/c1-32(30,31)18-8-6-17(7-9-18)26-12-14-27(15-13-26)22(29)20-5-3-2-4-19(20)21(28)25-23(16-24)10-11-23/h6-9,19-20H,2-5,10-15H2,1H3,(H,25,28)/t19-,20-/m1/s1
InChIKeyCZGQDPKKKZRZQK-WOJBJXKFSA-N
MW458.58 g/mol
LogP1.72
Rot. Bonds5

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 25133836) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID25133836
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1
InChIInChI=1S/C23H30N4O4S/c1-32(30,31)18-8-6-17(7-9-18)26-12-14-27(15-13-26)22(29)20-5-3-2-4-19(20)21(28)25-23(16-24)10-11-23/h6-9,19-20H,2-5,10-15H2,1H3,(H,25,28)/t19-,20-/m1/s1
InChIKeyCZGQDPKKKZRZQK-WOJBJXKFSA-N
XLogP1.72
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 25133836) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-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)NC3(C#N)CC3)CC2)cc1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is CZGQDPKKKZRZQK-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-32(30,31)18-8-6-17(7-9-18)26-12-14-27(15-13-26)22(29)20-5-3-2-4-19(20)21(28)25-23(16-24)10-11-23/h6-9,19-20H,2-5,10-15H2,1H3,(H,25,28)/t19-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 1.72, 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-(1-cyanocyclopropyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 25133836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).