(1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

C23H16ClN5O8S — CID 91435193

IUPAC(1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=c1n(-c2ccc([N+](=O)[O-])c3ccccc23)c(O)c2n1[C@H]1C[C@@H]2N(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H16ClN5O8S/c24-16-6-5-13(10-19(16)29(34)35)38(36,37)25-11-12-9-20(25)21-22(30)27(23(31)26(12)21)17-7-8-18(28(32)33)15-4-2-1-3-14(15)17/h1-8,10,12,20,30H,9,11H2/t12-,20-/m0/s1
InChIKeyQJKOKAZLURQSHJ-YUNKPMOVSA-N
MW557.93 g/mol
LogP3.66
Rot. Bonds5

About (1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

(1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (PubChem CID 91435193) has the molecular formula C23H16ClN5O8S and a molecular weight of 557.93 g/mol. Its IUPAC name is (1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.

Molecular Properties

Compound Name(1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
PubChem CID91435193
Molecular FormulaC23H16ClN5O8S
Molecular Weight557.93 g/mol
Exact Mass557.04
IUPAC Name(1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=c1n(-c2ccc([N+](=O)[O-])c3ccccc23)c(O)c2n1[C@H]1C[C@@H]2N(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H16ClN5O8S/c24-16-6-5-13(10-19(16)29(34)35)38(36,37)25-11-12-9-20(25)21-22(30)27(23(31)26(12)21)17-7-8-18(28(32)33)15-4-2-1-3-14(15)17/h1-8,10,12,20,30H,9,11H2/t12-,20-/m0/s1
InChIKeyQJKOKAZLURQSHJ-YUNKPMOVSA-N
XLogP3.66
TPSA170.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.93
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-(4-fluorophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90910677
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylic acid
CID 90882298
(1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90895660
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-8-(1,2-oxazole-5-carbonyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90911444
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91009555
(1R,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 90796364
5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 91120285
5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91259213
2-chloro-4-[8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 90752602
5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91217275
1-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-one
CID 91213531
(1R,6S,7R)-8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68891671

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The IUPAC name of (1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (CID 91435193) is (1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.
What is the SMILES notation for (1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The canonical SMILES for (1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is O=c1n(-c2ccc([N+](=O)[O-])c3ccccc23)c(O)c2n1[C@H]1C[C@@H]2N(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The InChIKey is QJKOKAZLURQSHJ-YUNKPMOVSA-N. The full InChI is InChI=1S/C23H16ClN5O8S/c24-16-6-5-13(10-19(16)29(34)35)38(36,37)25-11-12-9-20(25)21-22(30)27(23(31)26(12)21)17-7-8-18(28(32)33)15-4-2-1-3-14(15)17/h1-8,10,12,20,30H,9,11H2/t12-,20-/m0/s1.
What are the key properties of (1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
(1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one has a molecular weight of 557.93 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is sourced from PubChem (CID 91435193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).