N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide

C22H28ClN3O5S — CID 55382016

IUPACN-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide
SMILESCCOc1ccc(NC(C)C(=O)Nc2cc(Cl)ccc2OC)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H28ClN3O5S/c1-4-31-20-10-8-17(14-21(20)32(28,29)26-11-5-6-12-26)24-15(2)22(27)25-18-13-16(23)7-9-19(18)30-3/h7-10,13-15,24H,4-6,11-12H2,1-3H3,(H,25,27)
InChIKeyDSNAZFFVLSQYKE-UHFFFAOYSA-N
MW482.00 g/mol
LogP3.97
Rot. Bonds9

About N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide

N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide (PubChem CID 55382016) has the molecular formula C22H28ClN3O5S and a molecular weight of 482.00 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide
PubChem CID55382016
Molecular FormulaC22H28ClN3O5S
Molecular Weight482.00 g/mol
Exact Mass481.14
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide
SMILESCCOc1ccc(NC(C)C(=O)Nc2cc(Cl)ccc2OC)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H28ClN3O5S/c1-4-31-20-10-8-17(14-21(20)32(28,29)26-11-5-6-12-26)24-15(2)22(27)25-18-13-16(23)7-9-19(18)30-3/h7-10,13-15,24H,4-6,11-12H2,1-3H3,(H,25,27)
InChIKeyDSNAZFFVLSQYKE-UHFFFAOYSA-N
XLogP3.97
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)propanamide
CID 55351192
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(4-ethylanilino)propanamide
CID 7928705
N-(3-bromophenyl)-2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)propanamide
CID 46682881
(2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride
CID 119687734
2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)-N-(2-methoxyphenyl)acetamide
CID 92647718
3-(4-chlorophenyl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 24620503
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
N-(5-chloro-2-methoxyphenyl)-2-[3-(hydroxymethyl)anilino]propanamide
CID 42911755
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55874596

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide (CID 55382016) is N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide is CCOc1ccc(NC(C)C(=O)Nc2cc(Cl)ccc2OC)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide?
The InChIKey is DSNAZFFVLSQYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O5S/c1-4-31-20-10-8-17(14-21(20)32(28,29)26-11-5-6-12-26)24-15(2)22(27)25-18-13-16(23)7-9-19(18)30-3/h7-10,13-15,24H,4-6,11-12H2,1-3H3,(H,25,27).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide?
N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide has a molecular weight of 482.00 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)propanamide is sourced from PubChem (CID 55382016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).