N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide

C21H29ClN2O6S — CID 168539657

IUPACN,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(Cl)c(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C21H29ClN2O6S/c1-5-7-11-24(12-8-6-2)31(27,28)15-9-10-17(22)18(13-15)23-14-16-19(25)29-21(3,4)30-20(16)26/h9-10,13-14,23H,5-8,11-12H2,1-4H3
InChIKeyYAHNDDBFEKPBGH-UHFFFAOYSA-N
MW472.99 g/mol
LogP4.06
Rot. Bonds10

About N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide

N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide (PubChem CID 168539657) has the molecular formula C21H29ClN2O6S and a molecular weight of 472.99 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
PubChem CID168539657
Molecular FormulaC21H29ClN2O6S
Molecular Weight472.99 g/mol
Exact Mass472.14
IUPAC NameN,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(Cl)c(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C21H29ClN2O6S/c1-5-7-11-24(12-8-6-2)31(27,28)15-9-10-17(22)18(13-15)23-14-16-19(25)29-21(3,4)30-20(16)26/h9-10,13-14,23H,5-8,11-12H2,1-4H3
InChIKeyYAHNDDBFEKPBGH-UHFFFAOYSA-N
XLogP4.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.99
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide
CID 168540873
3-bromo-N-butyl-4-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 106546170
N-[4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-methoxyacetamide
CID 168537430
N-butyl-3-chloro-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448131
3-azido-N,N-dibutyl-4-chlorobenzenesulfonamide
CID 150333076
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168604578
N-butyl-3,5-dichloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448011
4-chloro-N,N-dihexylbenzenesulfonamide
CID 3310777
4-bromo-N,N-dibutyl-3-methylbenzenesulfonamide
CID 60707695
2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539788
2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 168537411

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
The IUPAC name of N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide (CID 168539657) is N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
The canonical SMILES for N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide is CCCCN(CCCC)S(=O)(=O)c1ccc(Cl)c(NC=C2C(=O)OC(C)(C)OC2=O)c1.
What is the InChIKey of N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
The InChIKey is YAHNDDBFEKPBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O6S/c1-5-7-11-24(12-8-6-2)31(27,28)15-9-10-17(22)18(13-15)23-14-16-19(25)29-21(3,4)30-20(16)26/h9-10,13-14,23H,5-8,11-12H2,1-4H3.
What are the key properties of N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide has a molecular weight of 472.99 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide is sourced from PubChem (CID 168539657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).