N-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide

C18H21BrClN3O4S — CID 24759454

IUPACN-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide
SMILESCn1cc(NS(=O)(=O)C2(CCCO)CC2)c(Nc2ccc(Br)cc2Cl)cc1=O
InChIInChI=1S/C18H21BrClN3O4S/c1-23-11-16(22-28(26,27)18(6-7-18)5-2-8-24)15(10-17(23)25)21-14-4-3-12(19)9-13(14)20/h3-4,9-11,21-22,24H,2,5-8H2,1H3
InChIKeyZASMAZGJBVTBTI-UHFFFAOYSA-N
MW490.81 g/mol
LogP3.59
Rot. Bonds8

About N-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide

N-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide (PubChem CID 24759454) 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-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide
PubChem CID24759454
Molecular FormulaC18H21BrClN3O4S
Molecular Weight490.81 g/mol
Exact Mass489.01
IUPAC NameN-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide
SMILESCn1cc(NS(=O)(=O)C2(CCCO)CC2)c(Nc2ccc(Br)cc2Cl)cc1=O
InChIInChI=1S/C18H21BrClN3O4S/c1-23-11-16(22-28(26,27)18(6-7-18)5-2-8-24)15(10-17(23)25)21-14-4-3-12(19)9-13(14)20/h3-4,9-11,21-22,24H,2,5-8H2,1H3
InChIKeyZASMAZGJBVTBTI-UHFFFAOYSA-N
XLogP3.59
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.81
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide (CID 24759454) is N-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide is Cn1cc(NS(=O)(=O)C2(CCCO)CC2)c(Nc2ccc(Br)cc2Cl)cc1=O.
What is the InChIKey of N-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide?
The InChIKey is ZASMAZGJBVTBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN3O4S/c1-23-11-16(22-28(26,27)18(6-7-18)5-2-8-24)15(10-17(23)25)21-14-4-3-12(19)9-13(14)20/h3-4,9-11,21-22,24H,2,5-8H2,1H3.
What are the key properties of N-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide?
N-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide has a molecular weight of 490.81 g/mol, XLogP of 3.59, 8 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-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 24759454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).