[3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate

C21H14ClNO8S2 — CID 165052254

IUPAC[3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(NS(=O)(=O)c2ccc(Cl)cc2)cc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14ClNO8S2/c1-32(27,28)31-21-16(23-33(29,30)12-8-6-11(22)7-9-12)10-15-17(20(21)26)19(25)14-5-3-2-4-13(14)18(15)24/h2-10,23,26H,1H3
InChIKeyPVTDUVNBANXPNP-UHFFFAOYSA-N
MW507.93 g/mol
LogP2.96
Rot. Bonds5

About [3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate

[3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate (PubChem CID 165052254) has the molecular formula C21H14ClNO8S2 and a molecular weight of 507.93 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate
PubChem CID165052254
Molecular FormulaC21H14ClNO8S2
Molecular Weight507.93 g/mol
Exact Mass506.98
IUPAC Name[3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(NS(=O)(=O)c2ccc(Cl)cc2)cc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14ClNO8S2/c1-32(27,28)31-21-16(23-33(29,30)12-8-6-11(22)7-9-12)10-15-17(20(21)26)19(25)14-5-3-2-4-13(14)18(15)24/h2-10,23,26H,1H3
InChIKeyPVTDUVNBANXPNP-UHFFFAOYSA-N
XLogP2.96
TPSA143.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.93
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
CID 162661456
N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide
CID 165082965
4-chloro-N-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 3366097
2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
CID 175227931
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid
CID 164971915
N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 162659078
4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
CID 2269846
3-[(4-chlorophenyl)sulfonylamino]-N-(9,10-dioxoanthracen-1-yl)benzamide
CID 121042738
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
4-chloro-N-(3-chloro-2-hydroxyphenyl)benzenesulfonamide
CID 78995718
4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide
CID 6215666
N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide
CID 67903591

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate?
The IUPAC name of [3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate (CID 165052254) is [3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate.
What is the SMILES notation for [3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate?
The canonical SMILES for [3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate is CS(=O)(=O)Oc1c(NS(=O)(=O)c2ccc(Cl)cc2)cc2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of [3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate?
The InChIKey is PVTDUVNBANXPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO8S2/c1-32(27,28)31-21-16(23-33(29,30)12-8-6-11(22)7-9-12)10-15-17(20(21)26)19(25)14-5-3-2-4-13(14)18(15)24/h2-10,23,26H,1H3.
What are the key properties of [3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate?
[3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate has a molecular weight of 507.93 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate is sourced from PubChem (CID 165052254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).