N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide

C20H24N2O3S — CID 119797007

IUPACN-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(C(NC(=O)C2CCNC2)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H24N2O3S/c1-14-6-8-15(9-7-14)19(22-20(23)17-10-11-21-13-17)16-4-3-5-18(12-16)26(2,24)25/h3-9,12,17,19,21H,10-11,13H2,1-2H3,(H,22,23)
InChIKeyLULGBVMOFLLKMR-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.21
Rot. Bonds5

About N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide

N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 119797007) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID119797007
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(C(NC(=O)C2CCNC2)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H24N2O3S/c1-14-6-8-15(9-7-14)19(22-20(23)17-10-11-21-13-17)16-4-3-5-18(12-16)26(2,24)25/h3-9,12,17,19,21H,10-11,13H2,1-2H3,(H,22,23)
InChIKeyLULGBVMOFLLKMR-UHFFFAOYSA-N
XLogP2.21
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
CID 119796993
N-[bis(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 119338864
N-[(3-fluorophenyl)-phenylmethyl]pyrrolidine-3-carboxamide
CID 119815281
(3S)-N-[(S)-(3-chlorophenyl)-phenylmethyl]pyrrolidine-3-carboxamide
CID 129415304
N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119689120
N-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]pyrrolidine-3-carboxamide
CID 119778756
N-benzhydrylpiperidine-4-carboxamide
CID 119263888
N-[(3-bromophenyl)-(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119810409
N-[(3-bromophenyl)-(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 119810410
N-[(S)-(4-methylphenyl)-phenylmethyl]cyclopentanecarboxamide
CID 8798133
N-[(3-methylsulfonylphenyl)-phenylmethyl]acetamide
CID 166180691
2-(cyclopropylmethylamino)-N-[(3-methylsulfonylphenyl)-phenylmethyl]acetamide;hydrochloride
CID 119796976

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide (CID 119797007) is N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide is Cc1ccc(C(NC(=O)C2CCNC2)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is LULGBVMOFLLKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-14-6-8-15(9-7-14)19(22-20(23)17-10-11-21-13-17)16-4-3-5-18(12-16)26(2,24)25/h3-9,12,17,19,21H,10-11,13H2,1-2H3,(H,22,23).
What are the key properties of N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide?
N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 119797007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).