(3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

C24H30N4O6S2 — CID 10280220

IUPAC(3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCCN(CC)C(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)NO)cc12
InChIInChI=1S/C24H30N4O6S2/c1-5-27(6-2)23(30)25-15-7-9-17-18-14-16(8-10-19(18)34-20(17)13-15)36(32,33)28-11-12-35-24(3,4)21(28)22(29)26-31/h7-10,13-14,21,31H,5-6,11-12H2,1-4H3,(H,25,30)(H,26,29)/t21-/m0/s1
InChIKeyRMMVXPAGCBZEGX-NRFANRHFSA-N
MW534.66 g/mol
LogP3.85
Rot. Bonds6

About (3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

(3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide (PubChem CID 10280220) has the molecular formula C24H30N4O6S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is (3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
PubChem CID10280220
Molecular FormulaC24H30N4O6S2
Molecular Weight534.66 g/mol
Exact Mass534.16
IUPAC Name(3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCCN(CC)C(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)NO)cc12
InChIInChI=1S/C24H30N4O6S2/c1-5-27(6-2)23(30)25-15-7-9-17-18-14-16(8-10-19(18)34-20(17)13-15)36(32,33)28-11-12-35-24(3,4)21(28)22(29)26-31/h7-10,13-14,21,31H,5-6,11-12H2,1-4H3,(H,25,30)(H,26,29)/t21-/m0/s1
InChIKeyRMMVXPAGCBZEGX-NRFANRHFSA-N
XLogP3.85
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 18540340
N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide
CID 10122277
(3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10145375
(3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid
CID 10205830
2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid
CID 10282009
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10203252
4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide
CID 23440688
(6S)-N-hydroxy-7-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,4,7-oxathiazonane-6-carboxamide
CID 10716217
4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462
6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid
CID 87600183

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The IUPAC name of (3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide (CID 10280220) is (3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The canonical SMILES for (3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is CCN(CC)C(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)NO)cc12.
What is the InChIKey of (3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The InChIKey is RMMVXPAGCBZEGX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N4O6S2/c1-5-27(6-2)23(30)25-15-7-9-17-18-14-16(8-10-19(18)34-20(17)13-15)36(32,33)28-11-12-35-24(3,4)21(28)22(29)26-31/h7-10,13-14,21,31H,5-6,11-12H2,1-4H3,(H,25,30)(H,26,29)/t21-/m0/s1.
What are the key properties of (3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
(3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is sourced from PubChem (CID 10280220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).