(2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide

C21H27N3O6S — CID 41070554

IUPAC(2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(N[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC
InChIInChI=1S/C21H27N3O6S/c1-15(22-17-7-8-19(28-2)20(14-17)29-3)21(25)23-16-5-4-6-18(13-16)31(26,27)24-9-11-30-12-10-24/h4-8,13-15,22H,9-12H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyFCCJVYFZBSSILV-HNNXBMFYSA-N
MW449.53 g/mol
LogP2.16
Rot. Bonds8

About (2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide

(2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 41070554) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID41070554
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name(2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(N[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC
InChIInChI=1S/C21H27N3O6S/c1-15(22-17-7-8-19(28-2)20(14-17)29-3)21(25)23-16-5-4-6-18(13-16)31(26,27)24-9-11-30-12-10-24/h4-8,13-15,22H,9-12H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyFCCJVYFZBSSILV-HNNXBMFYSA-N
XLogP2.16
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-morpholin-4-ylsulfonylphenyl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 4883284
2-(3-acetylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 43018790
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propanamide
CID 75980251
2-(2,5-diethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 43055778
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 55314726
2-chloro-N-(3,4-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 26364799
1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
(2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 37310140
(2S)-2-(6-methoxynaphthalen-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 55937981
4-methoxy-3-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 5058872
2-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 3904274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide (CID 41070554) is (2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide is COc1ccc(N[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is FCCJVYFZBSSILV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-15(22-17-7-8-19(28-2)20(14-17)29-3)21(25)23-16-5-4-6-18(13-16)31(26,27)24-9-11-30-12-10-24/h4-8,13-15,22H,9-12H2,1-3H3,(H,23,25)/t15-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
(2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 449.53 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 41070554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).