(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide

C22H27N3O6S — CID 100520764

IUPAC(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C22H27N3O6S/c1-16(22(26)23-17-3-5-18(6-4-17)24-9-11-29-12-10-24)25(32(2,27)28)19-7-8-20-21(15-19)31-14-13-30-20/h3-8,15-16H,9-14H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyHFDLJTUMOYYCFV-INIZCTEOSA-N
MW461.54 g/mol
LogP2.09
Rot. Bonds6

About (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide

(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 100520764) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID100520764
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C22H27N3O6S/c1-16(22(26)23-17-3-5-18(6-4-17)24-9-11-29-12-10-24)25(32(2,27)28)19-7-8-20-21(15-19)31-14-13-30-20/h3-8,15-16H,9-14H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyHFDLJTUMOYYCFV-INIZCTEOSA-N
XLogP2.09
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
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

(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100523475
(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 42561501
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520127
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2226509
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520380
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166758
(2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 92802501
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 99644767
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 94862607
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-pyridin-3-ylpropanamide
CID 42561651
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166888

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide (CID 100520764) is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide is C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is HFDLJTUMOYYCFV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-16(22(26)23-17-3-5-18(6-4-17)24-9-11-29-12-10-24)25(32(2,27)28)19-7-8-20-21(15-19)31-14-13-30-20/h3-8,15-16H,9-14H2,1-2H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide?
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 461.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 100520764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).