7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride

C21H12ClNO6S — CID 56630321

IUPAC7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride
SMILESCc1cc2[nH]c3c(cc(O)c4c(=O)c5ccccc5c(=O)c43)oc2cc1S(=O)(=O)Cl
InChIInChI=1S/C21H12ClNO6S/c1-9-6-12-14(8-16(9)30(22,27)28)29-15-7-13(24)17-18(19(15)23-12)21(26)11-5-3-2-4-10(11)20(17)25/h2-8,23-24H,1H3
InChIKeyJOULVHAAOXREJZ-UHFFFAOYSA-N
MW441.85 g/mol
LogP3.88
Rot. Bonds1

About 7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride

7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride (PubChem CID 56630321) has the molecular formula C21H12ClNO6S and a molecular weight of 441.85 g/mol. Its IUPAC name is 7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride.

Molecular Properties

Compound Name7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride
PubChem CID56630321
Molecular FormulaC21H12ClNO6S
Molecular Weight441.85 g/mol
Exact Mass441.01
IUPAC Name7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride
SMILESCc1cc2[nH]c3c(cc(O)c4c(=O)c5ccccc5c(=O)c43)oc2cc1S(=O)(=O)Cl
InChIInChI=1S/C21H12ClNO6S/c1-9-6-12-14(8-16(9)30(22,27)28)29-15-7-13(24)17-18(19(15)23-12)21(26)11-5-3-2-4-10(11)20(17)25/h2-8,23-24H,1H3
InChIKeyJOULVHAAOXREJZ-UHFFFAOYSA-N
XLogP3.88
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
CID 20679827
2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione
CID 101061344
2-chloro-4-hydroxy-1-methyl-10H-acridin-9-one
CID 154130044
7-(furan-2-ylmethylamino)-1-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione
CID 4586957
3-tert-butyl-7-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-14H-naphtho[3,2-a]phenoxazine-8,13-dione
CID 3771103
7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride
CID 121006290
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;ethane
CID 90828687
5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid
CID 22280995
7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione
CID 3410555
7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione
CID 5195927
1,2-dimethyl-9H-carbazol-4-ol
CID 91664822
1,3-dihydroxyxanthen-9-one
CID 5488193

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride?
The IUPAC name of 7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride (CID 56630321) is 7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride.
What is the SMILES notation for 7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride?
The canonical SMILES for 7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride is Cc1cc2[nH]c3c(cc(O)c4c(=O)c5ccccc5c(=O)c43)oc2cc1S(=O)(=O)Cl.
What is the InChIKey of 7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride?
The InChIKey is JOULVHAAOXREJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClNO6S/c1-9-6-12-14(8-16(9)30(22,27)28)29-15-7-13(24)17-18(19(15)23-12)21(26)11-5-3-2-4-10(11)20(17)25/h2-8,23-24H,1H3.
What are the key properties of 7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride?
7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride has a molecular weight of 441.85 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride is sourced from PubChem (CID 56630321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).