(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide

C23H29N3O5S — CID 40823003

IUPAC(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H29N3O5S/c1-4-31-19-13-11-18(12-14-19)26(32(3,29)30)17(2)22(27)24-21-10-6-5-9-20(21)23(28)25-15-7-8-16-25/h5-6,9-14,17H,4,7-8,15-16H2,1-3H3,(H,24,27)/t17-/m0/s1
InChIKeyFUWKLQPIZHYIKQ-KRWDZBQOSA-N
MW459.57 g/mol
LogP3.11
Rot. Bonds8

About (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide

(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide (PubChem CID 40823003) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
PubChem CID40823003
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H29N3O5S/c1-4-31-19-13-11-18(12-14-19)26(32(3,29)30)17(2)22(27)24-21-10-6-5-9-20(21)23(28)25-15-7-8-16-25/h5-6,9-14,17H,4,7-8,15-16H2,1-3H3,(H,24,27)/t17-/m0/s1
InChIKeyFUWKLQPIZHYIKQ-KRWDZBQOSA-N
XLogP3.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]propanamide
CID 126319620
2-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]benzamide
CID 126029750
(2S)-N-(2-chlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1322346
N-cyclohexyl-2-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]benzamide
CID 3334104
N-cyclohexyl-2-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]benzamide
CID 27280616
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 100528966
2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide
CID 982429
2-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-N-(2-methylpropyl)benzamide
CID 4088711
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1076398
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)propanamide
CID 7342420
2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-phenylphenyl)propanamide
CID 3954255
(2S)-N-(2,3-dichlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 126269148

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide (CID 40823003) is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide is CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The InChIKey is FUWKLQPIZHYIKQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-4-31-19-13-11-18(12-14-19)26(32(3,29)30)17(2)22(27)24-21-10-6-5-9-20(21)23(28)25-15-7-8-16-25/h5-6,9-14,17H,4,7-8,15-16H2,1-3H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide?
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide has a molecular weight of 459.57 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 40823003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).