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

C18H22ClN3O5S — CID 163200897

IUPAC6-chloro-3-[[2-[(1-cyclopropylcyclopropyl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1c(Cl)ccc(NC2C(=O)C(=O)C2NC2(C3CC3)CC2)c1O
InChIInChI=1S/C18H22ClN3O5S/c1-22(2)28(26,27)17-10(19)5-6-11(14(17)23)20-12-13(16(25)15(12)24)21-18(7-8-18)9-3-4-9/h5-6,9,12-13,20-21,23H,3-4,7-8H2,1-2H3
InChIKeyASIXOLWSJRWNMD-UHFFFAOYSA-N
MW427.91 g/mol
LogP1.13
Rot. Bonds7

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

6-chloro-3-[[2-[(1-cyclopropylcyclopropyl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 163200897) has the molecular formula C18H22ClN3O5S and a molecular weight of 427.91 g/mol. Its IUPAC name is 6-chloro-3-[[2-[(1-cyclopropylcyclopropyl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name6-chloro-3-[[2-[(1-cyclopropylcyclopropyl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
PubChem CID163200897
Molecular FormulaC18H22ClN3O5S
Molecular Weight427.91 g/mol
Exact Mass427.10
IUPAC Name6-chloro-3-[[2-[(1-cyclopropylcyclopropyl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1c(Cl)ccc(NC2C(=O)C(=O)C2NC2(C3CC3)CC2)c1O
InChIInChI=1S/C18H22ClN3O5S/c1-22(2)28(26,27)17-10(19)5-6-11(14(17)23)20-12-13(16(25)15(12)24)21-18(7-8-18)9-3-4-9/h5-6,9,12-13,20-21,23H,3-4,7-8H2,1-2H3
InChIKeyASIXOLWSJRWNMD-UHFFFAOYSA-N
XLogP1.13
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 51.13
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-[(1-cyclopropylcyclopropyl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 6-chloro-3-[[2-[(1-cyclopropylcyclopropyl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 163200897) is 6-chloro-3-[[2-[(1-cyclopropylcyclopropyl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 6-chloro-3-[[2-[(1-cyclopropylcyclopropyl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 6-chloro-3-[[2-[(1-cyclopropylcyclopropyl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1c(Cl)ccc(NC2C(=O)C(=O)C2NC2(C3CC3)CC2)c1O.
What is the InChIKey of 6-chloro-3-[[2-[(1-cyclopropylcyclopropyl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is ASIXOLWSJRWNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O5S/c1-22(2)28(26,27)17-10(19)5-6-11(14(17)23)20-12-13(16(25)15(12)24)21-18(7-8-18)9-3-4-9/h5-6,9,12-13,20-21,23H,3-4,7-8H2,1-2H3.
What are the key properties of 6-chloro-3-[[2-[(1-cyclopropylcyclopropyl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
6-chloro-3-[[2-[(1-cyclopropylcyclopropyl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 427.91 g/mol, XLogP of 1.13, 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-[(1-cyclopropylcyclopropyl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 163200897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).