N-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide

C18H28N2O3S — CID 131961104

IUPACN-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide
SMILESCc1cccc(C(NC(=O)N2CCC(S(C)(=O)=O)C2)C(C)(C)C)c1
InChIInChI=1S/C18H28N2O3S/c1-13-7-6-8-14(11-13)16(18(2,3)4)19-17(21)20-10-9-15(12-20)24(5,22)23/h6-8,11,15-16H,9-10,12H2,1-5H3,(H,19,21)
InChIKeyVUHWWDANKCQPKD-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.91
Rot. Bonds3

About N-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide

N-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide (PubChem CID 131961104) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide
PubChem CID131961104
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide
SMILESCc1cccc(C(NC(=O)N2CCC(S(C)(=O)=O)C2)C(C)(C)C)c1
InChIInChI=1S/C18H28N2O3S/c1-13-7-6-8-14(11-13)16(18(2,3)4)19-17(21)20-10-9-15(12-20)24(5,22)23/h6-8,11,15-16H,9-10,12H2,1-5H3,(H,19,21)
InChIKeyVUHWWDANKCQPKD-UHFFFAOYSA-N
XLogP2.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid
CID 122005301
(3R)-3-methylsulfonyl-N-[(1R)-1-naphthalen-2-ylethyl]pyrrolidine-1-carboxamide
CID 124727498
1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-4-carboxylic acid
CID 122000277
N-(2,2-dimethyl-1-phenylpropyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438235
4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122005305
potassium (2S,4R)-1-[1-(3-methylphenyl)ethylcarbamoyl]-4-methylsulfonylpyrrolidine-2-carboxylate
CID 167957126
1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 97417143
2,6-difluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 90586879
(2R)-2-(1,3-thiazol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]morpholine-4-carboxamide
CID 99697628
N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
CID 90586620
(3R)-N-(2-chlorophenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 97414951
N-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 122159559

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide?
The IUPAC name of N-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide (CID 131961104) is N-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide is Cc1cccc(C(NC(=O)N2CCC(S(C)(=O)=O)C2)C(C)(C)C)c1.
What is the InChIKey of N-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide?
The InChIKey is VUHWWDANKCQPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-13-7-6-8-14(11-13)16(18(2,3)4)19-17(21)20-10-9-15(12-20)24(5,22)23/h6-8,11,15-16H,9-10,12H2,1-5H3,(H,19,21).
What are the key properties of N-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide?
N-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide is sourced from PubChem (CID 131961104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).