2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide

C17H27N3O3S — CID 113071351

IUPAC2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide
SMILESCC(C)C(=O)NCCN(c1ccc(N2CCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C17H27N3O3S/c1-14(2)17(21)18-10-13-20(24(3,22)23)16-8-6-15(7-9-16)19-11-4-5-12-19/h6-9,14H,4-5,10-13H2,1-3H3,(H,18,21)
InChIKeyDHLLPPVUTKLQES-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.83
Rot. Bonds7

About 2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide

2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide (PubChem CID 113071351) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide
PubChem CID113071351
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide
SMILESCC(C)C(=O)NCCN(c1ccc(N2CCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C17H27N3O3S/c1-14(2)17(21)18-10-13-20(24(3,22)23)16-8-6-15(7-9-16)19-11-4-5-12-19/h6-9,14H,4-5,10-13H2,1-3H3,(H,18,21)
InChIKeyDHLLPPVUTKLQES-UHFFFAOYSA-N
XLogP1.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea
CID 113071369
3-(N-methylsulfonyl-4-piperidin-1-ylanilino)-N-propan-2-ylpropanamide
CID 113145813
N-[2-(4-ethyl-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113069223
methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate
CID 113071434
N-(3-oxo-3-piperidin-1-ylpropyl)-N-(4-pyrrolidin-1-ylphenyl)methanesulfonamide
CID 113145791
2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)-N-prop-2-enylacetamide
CID 113156254
2-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide
CID 16889525
N-[2-(3,5-dichloro-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113071997
N-[2-(2,6-dimethyl-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113069028
N-[2-(2-ethyl-6-methyl-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113069288
2-methyl-N-[2-(3-methyl-N-methylsulfonylanilino)ethyl]propanamide
CID 113068604
N-benzyl-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide
CID 113156273

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide (CID 113071351) is 2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide is CC(C)C(=O)NCCN(c1ccc(N2CCCC2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide?
The InChIKey is DHLLPPVUTKLQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-14(2)17(21)18-10-13-20(24(3,22)23)16-8-6-15(7-9-16)19-11-4-5-12-19/h6-9,14H,4-5,10-13H2,1-3H3,(H,18,21).
What are the key properties of 2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide?
2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide has a molecular weight of 353.49 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide is sourced from PubChem (CID 113071351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).