6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide

C21H23ClN4O6S — CID 44628210

IUPAC6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
SMILESCCC(Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O)c1cccc(C)n1
InChIInChI=1S/C21H23ClN4O6S/c1-5-13(14-8-6-7-11(2)23-14)24-16-17(20(29)19(16)28)25-15-10-9-12(22)21(18(15)27)33(30,31)26(3)32-4/h6-10,13,24-25,27H,5H2,1-4H3
InChIKeyRVHYQOKEYQGLJQ-UHFFFAOYSA-N
MW494.96 g/mol
LogP2.83
Rot. Bonds9

About 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide

6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide (PubChem CID 44628210) has the molecular formula C21H23ClN4O6S and a molecular weight of 494.96 g/mol. Its IUPAC name is 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
PubChem CID44628210
Molecular FormulaC21H23ClN4O6S
Molecular Weight494.96 g/mol
Exact Mass494.10
IUPAC Name6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
SMILESCCC(Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O)c1cccc(C)n1
InChIInChI=1S/C21H23ClN4O6S/c1-5-13(14-8-6-7-11(2)23-14)24-16-17(20(29)19(16)28)25-15-10-9-12(22)21(18(15)27)33(30,31)26(3)32-4/h6-10,13,24-25,27H,5H2,1-4H3
InChIKeyRVHYQOKEYQGLJQ-UHFFFAOYSA-N
XLogP2.83
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
The IUPAC name of 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide (CID 44628210) is 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide.
What is the SMILES notation for 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
The canonical SMILES for 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide is CCC(Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O)c1cccc(C)n1.
What is the InChIKey of 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
The InChIKey is RVHYQOKEYQGLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O6S/c1-5-13(14-8-6-7-11(2)23-14)24-16-17(20(29)19(16)28)25-15-10-9-12(22)21(18(15)27)33(30,31)26(3)32-4/h6-10,13,24-25,27H,5H2,1-4H3.
What are the key properties of 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide has a molecular weight of 494.96 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide is sourced from PubChem (CID 44628210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).