6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide

C17H22ClN3O8S — CID 59178032

IUPAC6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCOCC(COC)Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O
InChIInChI=1S/C17H22ClN3O8S/c1-21(29-4)30(25,26)17-10(18)5-6-11(14(17)22)20-13-12(15(23)16(13)24)19-9(7-27-2)8-28-3/h5-6,9,19-20,22H,7-8H2,1-4H3
InChIKeyIOCNSDVLYOZDEQ-UHFFFAOYSA-N
MW463.90 g/mol
LogP0.64
Rot. Bonds11

About 6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide

6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (PubChem CID 59178032) has the molecular formula C17H22ClN3O8S and a molecular weight of 463.90 g/mol. Its IUPAC name is 6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
PubChem CID59178032
Molecular FormulaC17H22ClN3O8S
Molecular Weight463.90 g/mol
Exact Mass463.08
IUPAC Name6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCOCC(COC)Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O
InChIInChI=1S/C17H22ClN3O8S/c1-21(29-4)30(25,26)17-10(18)5-6-11(14(17)22)20-13-12(15(23)16(13)24)19-9(7-27-2)8-28-3/h5-6,9,19-20,22H,7-8H2,1-4H3
InChIKeyIOCNSDVLYOZDEQ-UHFFFAOYSA-N
XLogP0.64
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze 6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (CID 59178032) is 6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is COCC(COC)Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O.
What is the InChIKey of 6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The InChIKey is IOCNSDVLYOZDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O8S/c1-21(29-4)30(25,26)17-10(18)5-6-11(14(17)22)20-13-12(15(23)16(13)24)19-9(7-27-2)8-28-3/h5-6,9,19-20,22H,7-8H2,1-4H3.
What are the key properties of 6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide has a molecular weight of 463.90 g/mol, XLogP of 0.64, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 59178032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).