(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide

C23H27N3O6S — CID 2440835

IUPAC(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27N3O6S/c27-23(24-17-3-5-18(6-4-17)25-10-12-30-13-11-25)20-2-1-9-26(20)33(28,29)19-7-8-21-22(16-19)32-15-14-31-21/h3-8,16,20H,1-2,9-15H2,(H,24,27)/t20-/m0/s1
InChIKeyVPNFENMNZSSBQW-FQEVSTJZSA-N
MW473.55 g/mol
LogP2.09
Rot. Bonds5

About (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide

(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide (PubChem CID 2440835) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
PubChem CID2440835
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27N3O6S/c27-23(24-17-3-5-18(6-4-17)25-10-12-30-13-11-25)20-2-1-9-26(20)33(28,29)19-7-8-21-22(16-19)32-15-14-31-21/h3-8,16,20H,1-2,9-15H2,(H,24,27)/t20-/m0/s1
InChIKeyVPNFENMNZSSBQW-FQEVSTJZSA-N
XLogP2.09
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24619763
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-phenylazetidine-2-carboxamide
CID 86776166
N-(3-acetamidophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 24619600
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 25483977
N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 4839984
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide
CID 75412759
(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 92887723
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 24620073
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 25408726
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 51711056
(2R)-1-(4-fluorophenyl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 40797428

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide (CID 2440835) is (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is VPNFENMNZSSBQW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O6S/c27-23(24-17-3-5-18(6-4-17)25-10-12-30-13-11-25)20-2-1-9-26(20)33(28,29)19-7-8-21-22(16-19)32-15-14-31-21/h3-8,16,20H,1-2,9-15H2,(H,24,27)/t20-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 2440835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).