3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide

C23H26ClN3O5S — CID 163200907

IUPAC3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1c(Cl)ccc(NC2C(=O)C(=O)C2NC2(Cc3ccccc3)CCC2)c1O
InChIInChI=1S/C23H26ClN3O5S/c1-27(2)33(31,32)22-15(24)9-10-16(19(22)28)25-17-18(21(30)20(17)29)26-23(11-6-12-23)13-14-7-4-3-5-8-14/h3-5,7-10,17-18,25-26,28H,6,11-13H2,1-2H3
InChIKeyGMPQONQJPZDRQB-UHFFFAOYSA-N
MW492.00 g/mol
LogP2.35
Rot. Bonds8

About 3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide

3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 163200907) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is 3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide
PubChem CID163200907
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC Name3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1c(Cl)ccc(NC2C(=O)C(=O)C2NC2(Cc3ccccc3)CCC2)c1O
InChIInChI=1S/C23H26ClN3O5S/c1-27(2)33(31,32)22-15(24)9-10-16(19(22)28)25-17-18(21(30)20(17)29)26-23(11-6-12-23)13-14-7-4-3-5-8-14/h3-5,7-10,17-18,25-26,28H,6,11-13H2,1-2H3
InChIKeyGMPQONQJPZDRQB-UHFFFAOYSA-N
XLogP2.35
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 52.35
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 3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 163200907) is 3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1c(Cl)ccc(NC2C(=O)C(=O)C2NC2(Cc3ccccc3)CCC2)c1O.
What is the InChIKey of 3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is GMPQONQJPZDRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-27(2)33(31,32)22-15(24)9-10-16(19(22)28)25-17-18(21(30)20(17)29)26-23(11-6-12-23)13-14-7-4-3-5-8-14/h3-5,7-10,17-18,25-26,28H,6,11-13H2,1-2H3.
What are the key properties of 3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide?
3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 492.00 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1-benzylcyclobutyl)amino]-3,4-dioxocyclobutyl]amino]-6-chloro-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 163200907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).