3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide

C21H29N3O3S2 — CID 43005231

IUPAC3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H29N3O3S2/c1-16(2)20(23-29(26,27)19-11-8-14-28-19)21(25)22-15-18(24-12-6-7-13-24)17-9-4-3-5-10-17/h3-5,8-11,14,16,18,20,23H,6-7,12-13,15H2,1-2H3,(H,22,25)
InChIKeyZCTIHAILEQZUQH-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.00
Rot. Bonds9

About 3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide

3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 43005231) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID43005231
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC Name3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H29N3O3S2/c1-16(2)20(23-29(26,27)19-11-8-14-28-19)21(25)22-15-18(24-12-6-7-13-24)17-9-4-3-5-10-17/h3-5,8-11,14,16,18,20,23H,6-7,12-13,15H2,1-2H3,(H,22,25)
InChIKeyZCTIHAILEQZUQH-UHFFFAOYSA-N
XLogP3.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
N-benzhydryl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15999909
3-methyl-N-(4-phenylbutyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 24563572
(2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide
CID 92712119
3-methyl-2-[(2-phenylacetyl)amino]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide
CID 55336268
(2R)-N-(3-methoxypropyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111123
(2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 29296315
(2S)-2-amino-N-(2-phenyl-2-pyrrolidin-1-ylethyl)propanamide;dihydrochloride
CID 119831434
N-cyclooctyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965302
(2R)-3-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(thiophen-2-ylsulfonylamino)butanamide
CID 37259849
(2R)-3-methyl-N-(3-propan-2-yloxypropyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111125

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of 3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide (CID 43005231) is 3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for 3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for 3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide is CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is ZCTIHAILEQZUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-16(2)20(23-29(26,27)19-11-8-14-28-19)21(25)22-15-18(24-12-6-7-13-24)17-9-4-3-5-10-17/h3-5,8-11,14,16,18,20,23H,6-7,12-13,15H2,1-2H3,(H,22,25).
What are the key properties of 3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide?
3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 435.62 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 43005231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).