6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

C21H24ClN3O5S — CID 163200875

IUPAC6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
SMILESCC(C)c1ccccc1NC1C(=O)C(=O)C1Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O
InChIInChI=1S/C21H24ClN3O5S/c1-11(2)12-7-5-6-8-14(12)23-16-17(20(28)19(16)27)24-15-10-9-13(22)21(18(15)26)31(29,30)25(3)4/h5-11,16-17,23-24,26H,1-4H3
InChIKeyNTEMFBXITMTZJT-UHFFFAOYSA-N
MW465.96 g/mol
LogP2.83
Rot. Bonds7

About 6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 163200875) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is 6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
PubChem CID163200875
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
SMILESCC(C)c1ccccc1NC1C(=O)C(=O)C1Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O
InChIInChI=1S/C21H24ClN3O5S/c1-11(2)12-7-5-6-8-14(12)23-16-17(20(28)19(16)27)24-15-10-9-13(22)21(18(15)26)31(29,30)25(3)4/h5-11,16-17,23-24,26H,1-4H3
InChIKeyNTEMFBXITMTZJT-UHFFFAOYSA-N
XLogP2.83
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 52.83
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-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 163200875) is 6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is CC(C)c1ccccc1NC1C(=O)C(=O)C1Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O.
What is the InChIKey of 6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is NTEMFBXITMTZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-11(2)12-7-5-6-8-14(12)23-16-17(20(28)19(16)27)24-15-10-9-13(22)21(18(15)26)31(29,30)25(3)4/h5-11,16-17,23-24,26H,1-4H3.
What are the key properties of 6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 465.96 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 163200875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).