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

C19H23ClIN3O5S — CID 58990841

IUPACN-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(I)cc2Cl)c(NS(=O)(=O)C2(CC(O)CO)CC2)cn(C)c1=O
InChIInChI=1S/C19H23ClIN3O5S/c1-11-17(22-15-4-3-12(21)7-14(15)20)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
InChIKeyIXGBMHXPJPZKPL-UHFFFAOYSA-N
MW567.83 g/mol
LogP2.71
Rot. Bonds8

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

N-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide (PubChem CID 58990841) has the molecular formula C19H23ClIN3O5S and a molecular weight of 567.83 g/mol. Its IUPAC name is N-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
PubChem CID58990841
Molecular FormulaC19H23ClIN3O5S
Molecular Weight567.83 g/mol
Exact Mass567.01
IUPAC NameN-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(I)cc2Cl)c(NS(=O)(=O)C2(CC(O)CO)CC2)cn(C)c1=O
InChIInChI=1S/C19H23ClIN3O5S/c1-11-17(22-15-4-3-12(21)7-14(15)20)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
InChIKeyIXGBMHXPJPZKPL-UHFFFAOYSA-N
XLogP2.71
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.83
LogP ≤ 52.71
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-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide (CID 58990841) is N-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide is Cc1c(Nc2ccc(I)cc2Cl)c(NS(=O)(=O)C2(CC(O)CO)CC2)cn(C)c1=O.
What is the InChIKey of N-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The InChIKey is IXGBMHXPJPZKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClIN3O5S/c1-11-17(22-15-4-3-12(21)7-14(15)20)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-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
N-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide has a molecular weight of 567.83 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 58990841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).