2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide

C23H31N3O3S — CID 43895333

IUPAC2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
SMILESCc1ccc(N(CC(=O)NC(C)c2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C23H31N3O3S/c1-17-7-10-22(15-18(17)2)26(30(4,28)29)16-23(27)24-19(3)20-8-11-21(12-9-20)25-13-5-6-14-25/h7-12,15,19H,5-6,13-14,16H2,1-4H3,(H,24,27)
InChIKeyNHGLVDYURBGAKO-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.55
Rot. Bonds7

About 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide (PubChem CID 43895333) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
PubChem CID43895333
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
SMILESCc1ccc(N(CC(=O)NC(C)c2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C23H31N3O3S/c1-17-7-10-22(15-18(17)2)26(30(4,28)29)16-23(27)24-19(3)20-8-11-21(12-9-20)25-13-5-6-14-25/h7-12,15,19H,5-6,13-14,16H2,1-4H3,(H,24,27)
InChIKeyNHGLVDYURBGAKO-UHFFFAOYSA-N
XLogP3.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
CID 75627878
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94016440
2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43901468
2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43901463
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897891
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 46763358
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897371
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43893688
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 43895867
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30252772
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43899195
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898693

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide (CID 43895333) is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide is Cc1ccc(N(CC(=O)NC(C)c2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide?
The InChIKey is NHGLVDYURBGAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-17-7-10-22(15-18(17)2)26(30(4,28)29)16-23(27)24-19(3)20-8-11-21(12-9-20)25-13-5-6-14-25/h7-12,15,19H,5-6,13-14,16H2,1-4H3,(H,24,27).
What are the key properties of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide?
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide has a molecular weight of 429.59 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 43895333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).