trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide

C22H29N3O4S — CID 155567408

IUPACtrans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCC(C)(CNC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccn[nH]2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29N3O4S/c1-22(2,30(3,28)29)14-23-21(27)18-7-5-4-6-17(18)20(26)16-10-8-15(9-11-16)19-12-13-24-25-19/h8-13,17-18H,4-7,14H2,1-3H3,(H,23,27)(H,24,25)/t17-,18-/m1/s1
InChIKeyFPUSMTHDNUZBNI-QZTJIDSGSA-N
MW431.56 g/mol
LogP3.01
Rot. Bonds7

About trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide (PubChem CID 155567408) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
PubChem CID155567408
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Nametrans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCC(C)(CNC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccn[nH]2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29N3O4S/c1-22(2,30(3,28)29)14-23-21(27)18-7-5-4-6-17(18)20(26)16-10-8-15(9-11-16)19-12-13-24-25-19/h8-13,17-18H,4-7,14H2,1-3H3,(H,23,27)(H,24,25)/t17-,18-/m1/s1
InChIKeyFPUSMTHDNUZBNI-QZTJIDSGSA-N
XLogP3.01
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide (CID 155567408) is trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide is CC(C)(CNC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccn[nH]2)cc1)S(C)(=O)=O.
What is the InChIKey of trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The InChIKey is FPUSMTHDNUZBNI-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-22(2,30(3,28)29)14-23-21(27)18-7-5-4-6-17(18)20(26)16-10-8-15(9-11-16)19-12-13-24-25-19/h8-13,17-18H,4-7,14H2,1-3H3,(H,23,27)(H,24,25)/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155567408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).