6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide

C20H23ClN4O6S — CID 90738877

IUPAC6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
SMILESC=NC(=CC=CC)C(C)Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O
InChIInChI=1S/C20H23ClN4O6S/c1-6-7-8-13(22-3)11(2)23-15-16(19(28)18(15)27)24-14-10-9-12(21)20(17(14)26)32(29,30)25(4)31-5/h6-11,23-24,26H,3H2,1-2,4-5H3
InChIKeyCEXYIBNMGHIYJA-UHFFFAOYSA-N
MW482.95 g/mol
LogP2.53
Rot. Bonds10

About 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide

6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide (PubChem CID 90738877) has the molecular formula C20H23ClN4O6S and a molecular weight of 482.95 g/mol. Its IUPAC name is 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
PubChem CID90738877
Molecular FormulaC20H23ClN4O6S
Molecular Weight482.95 g/mol
Exact Mass482.10
IUPAC Name6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
SMILESC=NC(=CC=CC)C(C)Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O
InChIInChI=1S/C20H23ClN4O6S/c1-6-7-8-13(22-3)11(2)23-15-16(19(28)18(15)27)24-14-10-9-12(21)20(17(14)26)32(29,30)25(4)31-5/h6-11,23-24,26H,3H2,1-2,4-5H3
InChIKeyCEXYIBNMGHIYJA-UHFFFAOYSA-N
XLogP2.53
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 52.53
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
The IUPAC name of 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide (CID 90738877) is 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide.
What is the SMILES notation for 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
The canonical SMILES for 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide is C=NC(=CC=CC)C(C)Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O.
What is the InChIKey of 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
The InChIKey is CEXYIBNMGHIYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O6S/c1-6-7-8-13(22-3)11(2)23-15-16(19(28)18(15)27)24-14-10-9-12(21)20(17(14)26)32(29,30)25(4)31-5/h6-11,23-24,26H,3H2,1-2,4-5H3.
What are the key properties of 6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide has a molecular weight of 482.95 g/mol, XLogP of 2.53, 10 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-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide is sourced from PubChem (CID 90738877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).