6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

C23H24ClN3O5S — CID 137479511

IUPAC6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3(c4ccccc4)CCCC3)c(=O)c2=O)c1O
InChIInChI=1S/C23H24ClN3O5S/c1-27(2)33(31,32)22-15(24)10-11-16(19(22)28)25-17-18(21(30)20(17)29)26-23(12-6-7-13-23)14-8-4-3-5-9-14/h3-5,8-11,25-26,28H,6-7,12-13H2,1-2H3
InChIKeyKGDIARVCDAKOEK-UHFFFAOYSA-N
MW489.98 g/mol
LogP3.52
Rot. Bonds7

About 6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 137479511) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is 6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
PubChem CID137479511
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC Name6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3(c4ccccc4)CCCC3)c(=O)c2=O)c1O
InChIInChI=1S/C23H24ClN3O5S/c1-27(2)33(31,32)22-15(24)10-11-16(19(22)28)25-17-18(21(30)20(17)29)26-23(12-6-7-13-23)14-8-4-3-5-9-14/h3-5,8-11,25-26,28H,6-7,12-13H2,1-2H3
InChIKeyKGDIARVCDAKOEK-UHFFFAOYSA-N
XLogP3.52
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 137479511) is 6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3(c4ccccc4)CCCC3)c(=O)c2=O)c1O.
What is the InChIKey of 6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is KGDIARVCDAKOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c1-27(2)33(31,32)22-15(24)10-11-16(19(22)28)25-17-18(21(30)20(17)29)26-23(12-6-7-13-23)14-8-4-3-5-9-14/h3-5,8-11,25-26,28H,6-7,12-13H2,1-2H3.
What are the key properties of 6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 489.98 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 137479511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).