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

C28H29N3O8S2 — CID 10145375

IUPAC(3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)oc2ccc(S(=O)(=O)N4CCSC(C)(C)[C@@H]4C(=O)NO)cc23)cc1OC
InChIInChI=1S/C28H29N3O8S2/c1-28(2)25(27(33)30-34)31(11-12-40-28)41(35,36)18-7-10-21-20(15-18)19-8-6-17(14-23(19)39-21)29-26(32)16-5-9-22(37-3)24(13-16)38-4/h5-10,13-15,25,34H,11-12H2,1-4H3,(H,29,32)(H,30,33)/t25-/m0/s1
InChIKeyRFIACKVLNRWFGL-VWLOTQADSA-N
MW599.69 g/mol
LogP4.25
Rot. Bonds7

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

(3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide (PubChem CID 10145375) has the molecular formula C28H29N3O8S2 and a molecular weight of 599.69 g/mol. Its IUPAC name is (3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
PubChem CID10145375
Molecular FormulaC28H29N3O8S2
Molecular Weight599.69 g/mol
Exact Mass599.14
IUPAC Name(3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)oc2ccc(S(=O)(=O)N4CCSC(C)(C)[C@@H]4C(=O)NO)cc23)cc1OC
InChIInChI=1S/C28H29N3O8S2/c1-28(2)25(27(33)30-34)31(11-12-40-28)41(35,36)18-7-10-21-20(15-18)19-8-6-17(14-23(19)39-21)29-26(32)16-5-9-22(37-3)24(13-16)38-4/h5-10,13-15,25,34H,11-12H2,1-4H3,(H,29,32)(H,30,33)/t25-/m0/s1
InChIKeyRFIACKVLNRWFGL-VWLOTQADSA-N
XLogP4.25
TPSA147.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

(3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10280220
N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide
CID 10122277
2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid
CID 10282009
(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10203252
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301
3,4-dimethoxy-N-(4-methoxy-3-methylphenyl)benzamide
CID 110776412
4-[[2-(4-aminophenyl)-1-benzofuran-5-yl]sulfonyl]-2,2-dimethyl-N-prop-2-enoxythiomorpholine-3-carboxamide
CID 23440688
3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-methoxy-N-(4-methyl-2-oxochromen-7-yl)benzamide
CID 26878496
4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462
4-(3-ethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-3-methylphenyl)benzamide
CID 155180650

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The IUPAC name of (3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide (CID 10145375) is (3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The canonical SMILES for (3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is COc1ccc(C(=O)Nc2ccc3c(c2)oc2ccc(S(=O)(=O)N4CCSC(C)(C)[C@@H]4C(=O)NO)cc23)cc1OC.
What is the InChIKey of (3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
The InChIKey is RFIACKVLNRWFGL-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N3O8S2/c1-28(2)25(27(33)30-34)31(11-12-40-28)41(35,36)18-7-10-21-20(15-18)19-8-6-17(14-23(19)39-21)29-26(32)16-5-9-22(37-3)24(13-16)38-4/h5-10,13-15,25,34H,11-12H2,1-4H3,(H,29,32)(H,30,33)/t25-/m0/s1.
What are the key properties of (3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide?
(3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide has a molecular weight of 599.69 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is sourced from PubChem (CID 10145375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).