6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide

C23H26ClN3O5S — CID 163200911

IUPAC6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide
SMILESCc1cccc(C2(NC3C(=O)C(=O)C3Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3O)CCC2)c1
InChIInChI=1S/C23H26ClN3O5S/c1-13-6-4-7-14(12-13)23(10-5-11-23)26-18-17(20(29)21(18)30)25-16-9-8-15(24)22(19(16)28)33(31,32)27(2)3/h4,6-9,12,17-18,25-26,28H,5,10-11H2,1-3H3
InChIKeyKYDHSWNMELSNAC-UHFFFAOYSA-N
MW492.00 g/mol
LogP2.57
Rot. Bonds7

About 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide

6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide (PubChem CID 163200911) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide
PubChem CID163200911
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC Name6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide
SMILESCc1cccc(C2(NC3C(=O)C(=O)C3Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3O)CCC2)c1
InChIInChI=1S/C23H26ClN3O5S/c1-13-6-4-7-14(12-13)23(10-5-11-23)26-18-17(20(29)21(18)30)25-16-9-8-15(24)22(19(16)28)33(31,32)27(2)3/h4,6-9,12,17-18,25-26,28H,5,10-11H2,1-3H3
InChIKeyKYDHSWNMELSNAC-UHFFFAOYSA-N
XLogP2.57
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide?
The IUPAC name of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide (CID 163200911) is 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide.
What is the SMILES notation for 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide?
The canonical SMILES for 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide is Cc1cccc(C2(NC3C(=O)C(=O)C3Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3O)CCC2)c1.
What is the InChIKey of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide?
The InChIKey is KYDHSWNMELSNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-13-6-4-7-14(12-13)23(10-5-11-23)26-18-17(20(29)21(18)30)25-16-9-8-15(24)22(19(16)28)33(31,32)27(2)3/h4,6-9,12,17-18,25-26,28H,5,10-11H2,1-3H3.
What are the key properties of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide?
6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide has a molecular weight of 492.00 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[1-(3-methylphenyl)cyclobutyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide is sourced from PubChem (CID 163200911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).