N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide

C21H25N3O6S2 — CID 43024673

IUPACN-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H25N3O6S2/c1-3-30-19-11-6-16(14-20(19)32(28,29)23-12-4-5-13-23)22-21(25)15(2)31-18-9-7-17(8-10-18)24(26)27/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,22,25)
InChIKeyRWVRNRDWNWLMFS-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.90
Rot. Bonds9

About N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide

N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 43024673) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID43024673
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC NameN-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H25N3O6S2/c1-3-30-19-11-6-16(14-20(19)32(28,29)23-12-4-5-13-23)22-21(25)15(2)31-18-9-7-17(8-10-18)24(26)27/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,22,25)
InChIKeyRWVRNRDWNWLMFS-UHFFFAOYSA-N
XLogP3.90
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 25440580
N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 43024520
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46807006
(2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride
CID 119687734
2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-methylpentanamide;hydrochloride
CID 119688751
2-(2-cyanophenoxy)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55598302
4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 25445526
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55874596
4-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 120559201
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
CID 4215827
1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 51945406

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide (CID 43024673) is N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide is CCOc1ccc(NC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is RWVRNRDWNWLMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-3-30-19-11-6-16(14-20(19)32(28,29)23-12-4-5-13-23)22-21(25)15(2)31-18-9-7-17(8-10-18)24(26)27/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,22,25).
What are the key properties of N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide?
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 479.58 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 43024673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).