N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide

C18H20ClFIN3O5S — CID 46916491

IUPACN-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
SMILESCn1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(C[C@@H](O)CO)CC2)cc(Cl)c1=O
InChIInChI=1S/C18H20ClFIN3O5S/c1-24-16(22-14-3-2-10(21)6-13(14)20)15(7-12(19)17(24)27)23-30(28,29)18(4-5-18)8-11(26)9-25/h2-3,6-7,11,22-23,25-26H,4-5,8-9H2,1H3/t11-/m1/s1
InChIKeyPQZOBMTUHBVGEP-LLVKDONJSA-N
MW571.80 g/mol
LogP2.54
Rot. Bonds8

About N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide

N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide (PubChem CID 46916491) has the molecular formula C18H20ClFIN3O5S and a molecular weight of 571.80 g/mol. Its IUPAC name is N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
PubChem CID46916491
Molecular FormulaC18H20ClFIN3O5S
Molecular Weight571.80 g/mol
Exact Mass570.98
IUPAC NameN-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
SMILESCn1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(C[C@@H](O)CO)CC2)cc(Cl)c1=O
InChIInChI=1S/C18H20ClFIN3O5S/c1-24-16(22-14-3-2-10(21)6-13(14)20)15(7-12(19)17(24)27)23-30(28,29)18(4-5-18)8-11(26)9-25/h2-3,6-7,11,22-23,25-26H,4-5,8-9H2,1H3/t11-/m1/s1
InChIKeyPQZOBMTUHBVGEP-LLVKDONJSA-N
XLogP2.54
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.80
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide?
The IUPAC name of N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide (CID 46916491) is N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide?
The canonical SMILES for N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide is Cn1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(C[C@@H](O)CO)CC2)cc(Cl)c1=O.
What is the InChIKey of N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide?
The InChIKey is PQZOBMTUHBVGEP-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20ClFIN3O5S/c1-24-16(22-14-3-2-10(21)6-13(14)20)15(7-12(19)17(24)27)23-30(28,29)18(4-5-18)8-11(26)9-25/h2-3,6-7,11,22-23,25-26H,4-5,8-9H2,1H3/t11-/m1/s1.
What are the key properties of N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide?
N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide has a molecular weight of 571.80 g/mol, XLogP of 2.54, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 46916491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).