(1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H18N3O5S- — CID 163123091

IUPAC(1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(S(=O)(=O)c2cccc(N([O-])O)c2)C1
InChIInChI=1S/C17H18N3O5S/c21-17-6-2-5-16-13-7-12(10-19(16)17)9-18(11-13)26(24,25)15-4-1-3-14(8-15)20(22)23/h1-6,8,12-13,22H,7,9-11H2/q-1/t12-,13+/m1/s1
InChIKeyUXIRUEHEVVISNA-OLZOCXBDSA-N
MW376.41 g/mol
LogP1.35
Rot. Bonds3

About (1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163123091) has the molecular formula C17H18N3O5S- and a molecular weight of 376.41 g/mol. Its IUPAC name is (1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163123091
Molecular FormulaC17H18N3O5S-
Molecular Weight376.41 g/mol
Exact Mass376.10
IUPAC Name(1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(S(=O)(=O)c2cccc(N([O-])O)c2)C1
InChIInChI=1S/C17H18N3O5S/c21-17-6-2-5-16-13-7-12(10-19(16)17)9-18(11-13)26(24,25)15-4-1-3-14(8-15)20(22)23/h1-6,8,12-13,22H,7,9-11H2/q-1/t12-,13+/m1/s1
InChIKeyUXIRUEHEVVISNA-OLZOCXBDSA-N
XLogP1.35
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171363361
(1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163134960
11-(4-nitrophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23933966
2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one
CID 22550195
(2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one
CID 124769982
2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide
CID 171363350
(1R,9R)-11-(2-aminophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 146130500
N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]cyclopentanecarboxamide
CID 98142167
N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]thiophene-2-carboxamide
CID 4093570
4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
CID 98335055
3-methyl-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
CID 99977735
N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]naphthalene-2-carboxamide
CID 41049004

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163123091) is (1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@@H]1C[C@H]2CN(S(=O)(=O)c2cccc(N([O-])O)c2)C1.
What is the InChIKey of (1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UXIRUEHEVVISNA-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H18N3O5S/c21-17-6-2-5-16-13-7-12(10-19(16)17)9-18(11-13)26(24,25)15-4-1-3-14(8-15)20(22)23/h1-6,8,12-13,22H,7,9-11H2/q-1/t12-,13+/m1/s1.
What are the key properties of (1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 376.41 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163123091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).