(2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C16H25N3O3S — CID 95375103

IUPAC(2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCN(C)Cc1ccc(CNC(=O)[C@@H]2CCCN2S(C)(=O)=O)cc1
InChIInChI=1S/C16H25N3O3S/c1-18(2)12-14-8-6-13(7-9-14)11-17-16(20)15-5-4-10-19(15)23(3,21)22/h6-9,15H,4-5,10-12H2,1-3H3,(H,17,20)/t15-/m0/s1
InChIKeyDVUVDVDOBVCCET-HNNXBMFYSA-N
MW339.46 g/mol
LogP0.79
Rot. Bonds6

About (2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide

(2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 95375103) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is (2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID95375103
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name(2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCN(C)Cc1ccc(CNC(=O)[C@@H]2CCCN2S(C)(=O)=O)cc1
InChIInChI=1S/C16H25N3O3S/c1-18(2)12-14-8-6-13(7-9-14)11-17-16(20)15-5-4-10-19(15)23(3,21)22/h6-9,15H,4-5,10-12H2,1-3H3,(H,17,20)/t15-/m0/s1
InChIKeyDVUVDVDOBVCCET-HNNXBMFYSA-N
XLogP0.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide
CID 134039566
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39892035
N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 63311449
N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51241350
1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide
CID 55546062
N,N-dimethyl-1-[4-[(2R)-1-methylsulfonylpiperidin-2-yl]phenyl]methanamine
CID 95729302
4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247130
(2S)-N-[(5-methylfuran-2-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39855262
(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260
N-[2-(4-ethylphenyl)-2-methylpropyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 126794993
4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 125148660
(2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 94026231

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 95375103) is (2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide is CN(C)Cc1ccc(CNC(=O)[C@@H]2CCCN2S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is DVUVDVDOBVCCET-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-18(2)12-14-8-6-13(7-9-14)11-17-16(20)15-5-4-10-19(15)23(3,21)22/h6-9,15H,4-5,10-12H2,1-3H3,(H,17,20)/t15-/m0/s1.
What are the key properties of (2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 95375103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).