4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide

C24H27N3O5S2 — CID 23440688

IUPAC4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide
SMILESC=CCONC(=O)C1N(S(=O)(=O)c2ccc3oc(-c4ccc(N)cc4)cc3c2)CCSC1(C)C
InChIInChI=1S/C24H27N3O5S2/c1-4-12-31-26-23(28)22-24(2,3)33-13-11-27(22)34(29,30)19-9-10-20-17(14-19)15-21(32-20)16-5-7-18(25)8-6-16/h4-10,14-15,22H,1,11-13,25H2,2-3H3,(H,26,28)
InChIKeyGGDHTGKVTADJFG-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.80
Rot. Bonds7

About 4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide

4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide (PubChem CID 23440688) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide
PubChem CID23440688
Molecular FormulaC24H27N3O5S2
Molecular Weight501.63 g/mol
Exact Mass501.14
IUPAC Name4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide
SMILESC=CCONC(=O)C1N(S(=O)(=O)c2ccc3oc(-c4ccc(N)cc4)cc3c2)CCSC1(C)C
InChIInChI=1S/C24H27N3O5S2/c1-4-12-31-26-23(28)22-24(2,3)33-13-11-27(22)34(29,30)19-9-10-20-17(14-19)15-21(32-20)16-5-7-18(25)8-6-16/h4-10,14-15,22H,1,11-13,25H2,2-3H3,(H,26,28)
InChIKeyGGDHTGKVTADJFG-UHFFFAOYSA-N
XLogP3.80
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 22592895
(3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 10159194
N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide
CID 10122277
(3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10280220
(3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid
CID 10205830
(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10203252
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
(3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10145375
(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
2,2-dimethyl-4-[4-(3-propan-2-ylphenyl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441178
4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 18540340
4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 22592903

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide?
The IUPAC name of 4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide (CID 23440688) is 4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide.
What is the SMILES notation for 4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide?
The canonical SMILES for 4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide is C=CCONC(=O)C1N(S(=O)(=O)c2ccc3oc(-c4ccc(N)cc4)cc3c2)CCSC1(C)C.
What is the InChIKey of 4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide?
The InChIKey is GGDHTGKVTADJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-4-12-31-26-23(28)22-24(2,3)33-13-11-27(22)34(29,30)19-9-10-20-17(14-19)15-21(32-20)16-5-7-18(25)8-6-16/h4-10,14-15,22H,1,11-13,25H2,2-3H3,(H,26,28).
What are the key properties of 4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide?
4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide is sourced from PubChem (CID 23440688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).