N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide

C22H35N3O5S — CID 55874596

IUPACN-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide
SMILESCCOc1ccc(NC(=O)C(NC(=O)CC(C)C)C(C)C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H35N3O5S/c1-6-30-18-10-9-17(14-19(18)31(28,29)25-11-7-8-12-25)23-22(27)21(16(4)5)24-20(26)13-15(2)3/h9-10,14-16,21H,6-8,11-13H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyXTYSBBBIQAHGQP-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.00
Rot. Bonds10

About N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide

N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide (PubChem CID 55874596) has the molecular formula C22H35N3O5S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide.

Molecular Properties

Compound NameN-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide
PubChem CID55874596
Molecular FormulaC22H35N3O5S
Molecular Weight453.61 g/mol
Exact Mass453.23
IUPAC NameN-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide
SMILESCCOc1ccc(NC(=O)C(NC(=O)CC(C)C)C(C)C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H35N3O5S/c1-6-30-18-10-9-17(14-19(18)31(28,29)25-11-7-8-12-25)23-22(27)21(16(4)5)24-20(26)13-15(2)3/h9-10,14-16,21H,6-8,11-13H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyXTYSBBBIQAHGQP-UHFFFAOYSA-N
XLogP3.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride
CID 119687734
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843
4-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 120559201
2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-methylpentanamide;hydrochloride
CID 119688751
1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 51945406
(2S)-2-amino-N-(4-ethoxy-3-morpholin-4-ylsulfonylphenyl)-4-methylpentanamide
CID 119693241
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9006776
tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate
CID 31361726
(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 25440580
(3R)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide
CID 29491389
2-(2-cyanophenoxy)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55598302
(3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide
CID 29491391

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide?
The IUPAC name of N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide (CID 55874596) is N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide.
What is the SMILES notation for N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide?
The canonical SMILES for N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide is CCOc1ccc(NC(=O)C(NC(=O)CC(C)C)C(C)C)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide?
The InChIKey is XTYSBBBIQAHGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5S/c1-6-30-18-10-9-17(14-19(18)31(28,29)25-11-7-8-12-25)23-22(27)21(16(4)5)24-20(26)13-15(2)3/h9-10,14-16,21H,6-8,11-13H2,1-5H3,(H,23,27)(H,24,26).
What are the key properties of N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide?
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide has a molecular weight of 453.61 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide is sourced from PubChem (CID 55874596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).