(2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide

C21H23N3O4S — CID 37310140

IUPAC(2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESC#Cc1cccc(N[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C21H23N3O4S/c1-3-17-5-4-6-19(15-17)22-16(2)21(25)23-18-7-9-20(10-8-18)29(26,27)24-11-13-28-14-12-24/h1,4-10,15-16,22H,11-14H2,2H3,(H,23,25)/t16-/m1/s1
InChIKeyFEGKQUJAHVCGQB-MRXNPFEDSA-N
MW413.50 g/mol
LogP2.13
Rot. Bonds6

About (2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide

(2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 37310140) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID37310140
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESC#Cc1cccc(N[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C21H23N3O4S/c1-3-17-5-4-6-19(15-17)22-16(2)21(25)23-18-7-9-20(10-8-18)29(26,27)24-11-13-28-14-12-24/h1,4-10,15-16,22H,11-14H2,2H3,(H,23,25)/t16-/m1/s1
InChIKeyFEGKQUJAHVCGQB-MRXNPFEDSA-N
XLogP2.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-acetylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 43018790
2-(3-fluoroanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17446764
(2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 41070554
N-(3-morpholin-4-ylsulfonylphenyl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 4883284
(2R)-2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 697456
(2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41157437
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propanamide
CID 75980251
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
(2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide
CID 25392666
2-(1,3-dioxoisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 3340504
(2S)-N-(3-methylphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 7612920
(2R)-2-(2,3-dihydroindol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 8704322

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of (2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide (CID 37310140) is (2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide is C#Cc1cccc(N[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1.
What is the InChIKey of (2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is FEGKQUJAHVCGQB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-3-17-5-4-6-19(15-17)22-16(2)21(25)23-18-7-9-20(10-8-18)29(26,27)24-11-13-28-14-12-24/h1,4-10,15-16,22H,11-14H2,2H3,(H,23,25)/t16-/m1/s1.
What are the key properties of (2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
(2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 413.50 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 37310140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).