2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide

C22H32N2O3S — CID 24626058

IUPAC2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)C1(C)C
InChIInChI=1S/C22H32N2O3S/c1-16(2)14-18-20(22(18,3)4)21(25)23-15-17-10-6-7-11-19(17)28(26,27)24-12-8-5-9-13-24/h6-7,10-11,14,18,20H,5,8-9,12-13,15H2,1-4H3,(H,23,25)
InChIKeyRBEXDTPEKAUSES-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.72
Rot. Bonds6

About 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide

2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide (PubChem CID 24626058) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide
PubChem CID24626058
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)C1(C)C
InChIInChI=1S/C22H32N2O3S/c1-16(2)14-18-20(22(18,3)4)21(25)23-15-17-10-6-7-11-19(17)28(26,27)24-12-8-5-9-13-24/h6-7,10-11,14,18,20H,5,8-9,12-13,15H2,1-4H3,(H,23,25)
InChIKeyRBEXDTPEKAUSES-UHFFFAOYSA-N
XLogP3.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide (CID 24626058) is 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide is CC(C)=CC1C(C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)C1(C)C.
What is the InChIKey of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide?
The InChIKey is RBEXDTPEKAUSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-16(2)14-18-20(22(18,3)4)21(25)23-15-17-10-6-7-11-19(17)28(26,27)24-12-8-5-9-13-24/h6-7,10-11,14,18,20H,5,8-9,12-13,15H2,1-4H3,(H,23,25).
What are the key properties of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide?
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide has a molecular weight of 404.58 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 24626058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).