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

C19H23BrClN3O5S — CID 58990837

IUPACN-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(Br)cc2Cl)c(NS(=O)(=O)C2(CC(O)CO)CC2)cn(C)c1=O
InChIInChI=1S/C19H23BrClN3O5S/c1-11-17(22-15-4-3-12(20)7-14(15)21)16(9-24(2)18(11)27)23-30(28,29)19(5-6-19)8-13(26)10-25/h3-4,7,9,13,22-23,25-26H,5-6,8,10H2,1-2H3
InChIKeyVDMQVJGUCSEJOG-UHFFFAOYSA-N
MW520.83 g/mol
LogP2.87
Rot. Bonds8

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

N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide (PubChem CID 58990837) has the molecular formula C19H23BrClN3O5S and a molecular weight of 520.83 g/mol. Its IUPAC name is N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
PubChem CID58990837
Molecular FormulaC19H23BrClN3O5S
Molecular Weight520.83 g/mol
Exact Mass519.02
IUPAC NameN-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(Br)cc2Cl)c(NS(=O)(=O)C2(CC(O)CO)CC2)cn(C)c1=O
InChIInChI=1S/C19H23BrClN3O5S/c1-11-17(22-15-4-3-12(20)7-14(15)21)16(9-24(2)18(11)27)23-30(28,29)19(5-6-19)8-13(26)10-25/h3-4,7,9,13,22-23,25-26H,5-6,8,10H2,1-2H3
InChIKeyVDMQVJGUCSEJOG-UHFFFAOYSA-N
XLogP2.87
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.83
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-indolizin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 44468539
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-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 58990830
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)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
CID 71163488
N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide
CID 143564105
4-(4-Bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one
CID 143564121
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide (CID 58990837) is N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide is Cc1c(Nc2ccc(Br)cc2Cl)c(NS(=O)(=O)C2(CC(O)CO)CC2)cn(C)c1=O.
What is the InChIKey of N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The InChIKey is VDMQVJGUCSEJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrClN3O5S/c1-11-17(22-15-4-3-12(20)7-14(15)21)16(9-24(2)18(11)27)23-30(28,29)19(5-6-19)8-13(26)10-25/h3-4,7,9,13,22-23,25-26H,5-6,8,10H2,1-2H3.
What are the key properties of N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
N-[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide has a molecular weight of 520.83 g/mol, XLogP of 2.87, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 58990837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).