6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide

C22H26ClN3O7S — CID 118797767

IUPAC6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide
SMILESCc1ccc(C(NC2C(=O)C(=O)C2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)C2(C)COC2)o1
InChIInChI=1S/C22H26ClN3O7S/c1-11-5-8-14(33-11)21(22(2)9-32-10-22)25-16-15(18(28)19(16)29)24-13-7-6-12(23)20(17(13)27)34(30,31)26(3)4/h5-8,15-16,21,24-25,27H,9-10H2,1-4H3
InChIKeyXFXUGGLXRDHBLY-UHFFFAOYSA-N
MW511.98 g/mol
LogP1.87
Rot. Bonds8

About 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide

6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide (PubChem CID 118797767) has the molecular formula C22H26ClN3O7S and a molecular weight of 511.98 g/mol. Its IUPAC name is 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide
PubChem CID118797767
Molecular FormulaC22H26ClN3O7S
Molecular Weight511.98 g/mol
Exact Mass511.12
IUPAC Name6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide
SMILESCc1ccc(C(NC2C(=O)C(=O)C2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)C2(C)COC2)o1
InChIInChI=1S/C22H26ClN3O7S/c1-11-5-8-14(33-11)21(22(2)9-32-10-22)25-16-15(18(28)19(16)29)24-13-7-6-12(23)20(17(13)27)34(30,31)26(3)4/h5-8,15-16,21,24-25,27H,9-10H2,1-4H3
InChIKeyXFXUGGLXRDHBLY-UHFFFAOYSA-N
XLogP1.87
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide?
The IUPAC name of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide (CID 118797767) is 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide.
What is the SMILES notation for 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide?
The canonical SMILES for 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide is Cc1ccc(C(NC2C(=O)C(=O)C2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)C2(C)COC2)o1.
What is the InChIKey of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide?
The InChIKey is XFXUGGLXRDHBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O7S/c1-11-5-8-14(33-11)21(22(2)9-32-10-22)25-16-15(18(28)19(16)29)24-13-7-6-12(23)20(17(13)27)34(30,31)26(3)4/h5-8,15-16,21,24-25,27H,9-10H2,1-4H3.
What are the key properties of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide?
6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide has a molecular weight of 511.98 g/mol, XLogP of 1.87, 8 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,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide is sourced from PubChem (CID 118797767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).