N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide

C19H21BrClN3O3S — CID 57458192

IUPACN-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide
SMILESC=CCC1(S(=O)(=O)Nc2cn(C)c(=O)c(C)c2Nc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C19H21BrClN3O3S/c1-4-7-19(8-9-19)28(26,27)23-16-11-24(3)18(25)12(2)17(16)22-15-6-5-13(20)10-14(15)21/h4-6,10-11,22-23H,1,7-9H2,2-3H3
InChIKeyYXXHFOBNZMLLGI-UHFFFAOYSA-N
MW486.82 g/mol
LogP4.70
Rot. Bonds7

About N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide

N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide (PubChem CID 57458192) has the molecular formula C19H21BrClN3O3S and a molecular weight of 486.82 g/mol. Its IUPAC name is N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide
PubChem CID57458192
Molecular FormulaC19H21BrClN3O3S
Molecular Weight486.82 g/mol
Exact Mass485.02
IUPAC NameN-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide
SMILESC=CCC1(S(=O)(=O)Nc2cn(C)c(=O)c(C)c2Nc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C19H21BrClN3O3S/c1-4-7-19(8-9-19)28(26,27)23-16-11-24(3)18(25)12(2)17(16)22-15-6-5-13(20)10-14(15)21/h4-6,10-11,22-23H,1,7-9H2,2-3H3
InChIKeyYXXHFOBNZMLLGI-UHFFFAOYSA-N
XLogP4.70
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.82
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
The IUPAC name of N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide (CID 57458192) is N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide.
What is the SMILES notation for N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
The canonical SMILES for N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide is C=CCC1(S(=O)(=O)Nc2cn(C)c(=O)c(C)c2Nc2ccc(Br)cc2Cl)CC1.
What is the InChIKey of N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
The InChIKey is YXXHFOBNZMLLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN3O3S/c1-4-7-19(8-9-19)28(26,27)23-16-11-24(3)18(25)12(2)17(16)22-15-6-5-13(20)10-14(15)21/h4-6,10-11,22-23H,1,7-9H2,2-3H3.
What are the key properties of N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide has a molecular weight of 486.82 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide is sourced from PubChem (CID 57458192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).