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

C18H21BrClN3O4S — CID 58990849

IUPACN-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(Br)cc2Cl)c(NS(=O)(=O)C2(CCO)CC2)cn(C)c1=O
InChIInChI=1S/C18H21BrClN3O4S/c1-11-16(21-14-4-3-12(19)9-13(14)20)15(10-23(2)17(11)25)22-28(26,27)18(5-6-18)7-8-24/h3-4,9-10,21-22,24H,5-8H2,1-2H3
InChIKeyMFDBRGDTCABJAO-UHFFFAOYSA-N
MW490.81 g/mol
LogP3.51
Rot. Bonds7

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

N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (PubChem CID 58990849) has the molecular formula C18H21BrClN3O4S and a molecular weight of 490.81 g/mol. Its IUPAC name is N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
PubChem CID58990849
Molecular FormulaC18H21BrClN3O4S
Molecular Weight490.81 g/mol
Exact Mass489.01
IUPAC NameN-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(Br)cc2Cl)c(NS(=O)(=O)C2(CCO)CC2)cn(C)c1=O
InChIInChI=1S/C18H21BrClN3O4S/c1-11-16(21-14-4-3-12(19)9-13(14)20)15(10-23(2)17(11)25)22-28(26,27)18(5-6-18)7-8-24/h3-4,9-10,21-22,24H,5-8H2,1-2H3
InChIKeyMFDBRGDTCABJAO-UHFFFAOYSA-N
XLogP3.51
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.81
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide with MolForge

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Related Compounds

N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide
CID 58990823
N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 58990825
N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)pyridin-3-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 58990838
N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 58990842
N-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 70840175
N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
CID 71163488
N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide
CID 143564139
N-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide
CID 24759454
N-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 24759553
N-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 57458188
N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 57458192
N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 58990837

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (CID 58990849) is N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is Cc1c(Nc2ccc(Br)cc2Cl)c(NS(=O)(=O)C2(CCO)CC2)cn(C)c1=O.
What is the InChIKey of N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The InChIKey is MFDBRGDTCABJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN3O4S/c1-11-16(21-14-4-3-12(19)9-13(14)20)15(10-23(2)17(11)25)22-28(26,27)18(5-6-18)7-8-24/h3-4,9-10,21-22,24H,5-8H2,1-2H3.
What are the key properties of N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide has a molecular weight of 490.81 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-hydroxyethyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 58990849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).