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

C15H16ClN3O6S — CID 44628982

IUPAC6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3CC3)c(=O)c2=O)c1O
InChIInChI=1S/C15H16ClN3O6S/c1-19(25-2)26(23,24)15-8(16)5-6-9(12(15)20)18-11-10(13(21)14(11)22)17-7-3-4-7/h5-7,17-18,20H,3-4H2,1-2H3
InChIKeyBKHZRHROEORGFS-UHFFFAOYSA-N
MW401.83 g/mol
LogP1.14
Rot. Bonds7

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

6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (PubChem CID 44628982) has the molecular formula C15H16ClN3O6S and a molecular weight of 401.83 g/mol. Its IUPAC name is 6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
PubChem CID44628982
Molecular FormulaC15H16ClN3O6S
Molecular Weight401.83 g/mol
Exact Mass401.04
IUPAC Name6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3CC3)c(=O)c2=O)c1O
InChIInChI=1S/C15H16ClN3O6S/c1-19(25-2)26(23,24)15-8(16)5-6-9(12(15)20)18-11-10(13(21)14(11)22)17-7-3-4-7/h5-7,17-18,20H,3-4H2,1-2H3
InChIKeyBKHZRHROEORGFS-UHFFFAOYSA-N
XLogP1.14
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (CID 44628982) is 6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is CON(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3CC3)c(=O)c2=O)c1O.
What is the InChIKey of 6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The InChIKey is BKHZRHROEORGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O6S/c1-19(25-2)26(23,24)15-8(16)5-6-9(12(15)20)18-11-10(13(21)14(11)22)17-7-3-4-7/h5-7,17-18,20H,3-4H2,1-2H3.
What are the key properties of 6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide has a molecular weight of 401.83 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 44628982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).