(2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide

C15H22N4O3S — CID 69104511

IUPAC(2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(=NS(C)(=O)=O)c1ccc(NC(=O)[C@H]2CCCN2)cc1
InChIInChI=1S/C15H22N4O3S/c1-19(2)14(18-23(3,21)22)11-6-8-12(9-7-11)17-15(20)13-5-4-10-16-13/h6-9,13,16H,4-5,10H2,1-3H3,(H,17,20)/t13-/m1/s1
InChIKeyXKMISULWRCZYQL-CYBMUJFWSA-N
MW338.43 g/mol
LogP0.64
Rot. Bonds4

About (2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide

(2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 69104511) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID69104511
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name(2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(=NS(C)(=O)=O)c1ccc(NC(=O)[C@H]2CCCN2)cc1
InChIInChI=1S/C15H22N4O3S/c1-19(2)14(18-23(3,21)22)11-6-8-12(9-7-11)17-15(20)13-5-4-10-16-13/h6-9,13,16H,4-5,10H2,1-3H3,(H,17,20)/t13-/m1/s1
InChIKeyXKMISULWRCZYQL-CYBMUJFWSA-N
XLogP0.64
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-Methyl-2-oxo-2-pyrrolidin-1-yl-ethyl)-N-p-tolyl-methanesulfonamide
CID 3158631
N-(4-carbamimidoylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 145963190
N-(4-methylphenyl)-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide
CID 110196138
1-(methylsulfonyl)-N-(p-tolyl)piperidine-2-carboxamide
CID 44087135
2-(butylsulfonylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 16391898
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 42893554
N-(2-fluoro-5-methylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 47012589
N-{2-[methyl(methylsulfonyl)amino]ethyl}-1-[(4-methylphenyl)amino]cyclopentanecarboxamide
CID 50975943
1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 17407981
N-(5-fluoro-2-methylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17411369
N-(3-fluoro-4-methylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093473
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 26245318

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide (CID 69104511) is (2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide is CN(C)C(=NS(C)(=O)=O)c1ccc(NC(=O)[C@H]2CCCN2)cc1.
What is the InChIKey of (2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is XKMISULWRCZYQL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-19(2)14(18-23(3,21)22)11-6-8-12(9-7-11)17-15(20)13-5-4-10-16-13/h6-9,13,16H,4-5,10H2,1-3H3,(H,17,20)/t13-/m1/s1.
What are the key properties of (2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide?
(2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69104511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).