(3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane

C21H24N2O5S — CID 159137681

IUPAC(3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
SMILESO=C(NO)c1ccc2c(c1)OC[C@H](c1ccccc1)N(C(=O)[C@@H]1CCOC1)C2.S
InChIInChI=1S/C21H22N2O5.H2S/c24-20(22-26)15-6-7-16-11-23(21(25)17-8-9-27-12-17)18(13-28-19(16)10-15)14-4-2-1-3-5-14;/h1-7,10,17-18,26H,8-9,11-13H2,(H,22,24);1H2/t17-,18-;/m1./s1
InChIKeyKHRYUPQFNNFDCY-JAXOOIEVSA-N
MW416.50 g/mol
LogP2.42
Rot. Bonds3

About (3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane

(3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane (PubChem CID 159137681) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane.

Molecular Properties

Compound Name(3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
PubChem CID159137681
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
SMILESO=C(NO)c1ccc2c(c1)OC[C@H](c1ccccc1)N(C(=O)[C@@H]1CCOC1)C2.S
InChIInChI=1S/C21H22N2O5.H2S/c24-20(22-26)15-6-7-16-11-23(21(25)17-8-9-27-12-17)18(13-28-19(16)10-15)14-4-2-1-3-5-14;/h1-7,10,17-18,26H,8-9,11-13H2,(H,22,24);1H2/t17-,18-;/m1./s1
InChIKeyKHRYUPQFNNFDCY-JAXOOIEVSA-N
XLogP2.42
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-hydroxy-4-[(3S)-oxane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 140732959
(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440510
methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 166798398
8-N-hydroxy-4-N,4-N-dimethyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122437745
(3S)-8-N-hydroxy-4-N,4-N-dimethyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122437741
N-hydroxy-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440159
3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122439455
N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122439485
(3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122439482
(3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 157382059
(3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 172798618
4-(cyclopentanecarbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440247

Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane?
The IUPAC name of (3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane (CID 159137681) is (3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane.
What is the SMILES notation for (3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane?
The canonical SMILES for (3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane is O=C(NO)c1ccc2c(c1)OC[C@H](c1ccccc1)N(C(=O)[C@@H]1CCOC1)C2.S.
What is the InChIKey of (3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane?
The InChIKey is KHRYUPQFNNFDCY-JAXOOIEVSA-N. The full InChI is InChI=1S/C21H22N2O5.H2S/c24-20(22-26)15-6-7-16-11-23(21(25)17-8-9-27-12-17)18(13-28-19(16)10-15)14-4-2-1-3-5-14;/h1-7,10,17-18,26H,8-9,11-13H2,(H,22,24);1H2/t17-,18-;/m1./s1.
What are the key properties of (3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane?
(3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane has a molecular weight of 416.50 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane is sourced from PubChem (CID 159137681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).