(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C20H27N3O3S2 — CID 8718360

IUPAC(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCCN(Cc1cccs1)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H27N3O3S2/c1-3-22(15-18-7-6-14-27-18)16(2)20(24)21-17-8-10-19(11-9-17)28(25,26)23-12-4-5-13-23/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyATFNLMFGBGWUCI-INIZCTEOSA-N
MW421.59 g/mol
LogP3.38
Rot. Bonds8

About (2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 8718360) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID8718360
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCCN(Cc1cccs1)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H27N3O3S2/c1-3-22(15-18-7-6-14-27-18)16(2)20(24)21-17-8-10-19(11-9-17)28(25,26)23-12-4-5-13-23/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyATFNLMFGBGWUCI-INIZCTEOSA-N
XLogP3.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8516869
N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylpropanamide
CID 8614889
2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78795390
N-(4-piperidin-1-ylsulfonylphenyl)-2-thiophen-2-ylacetamide
CID 1305863
(2R)-2-[methyl(thiophen-3-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9054681
(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40862433
N-ethyl-2-(4-piperidin-1-ylsulfonylphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 55372961
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[ethyl(thiophen-2-ylmethyl)amino]propanamide
CID 112798578
(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 124834514
N-(4-piperidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide chloride
CID 53347816
(2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8517812
N-ethyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 55429790

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 8718360) is (2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is CCN(Cc1cccs1)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is ATFNLMFGBGWUCI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-3-22(15-18-7-6-14-27-18)16(2)20(24)21-17-8-10-19(11-9-17)28(25,26)23-12-4-5-13-23/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,21,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 421.59 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 8718360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).