N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide

C18H17ClN4O3S2 — CID 145108300

IUPACN-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIInChI=1S/C18H17ClN4O3S2/c1-3-15(24)22-18-21-11(2)16(27-18)12-9-14(17(19)20-10-12)23-28(25,26)13-7-5-4-6-8-13/h4-10,23H,3H2,1-2H3,(H,21,22,24)
InChIKeyYEOFKDOQMIILQR-UHFFFAOYSA-N
MW436.95 g/mol
LogP4.32
Rot. Bonds6

About N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide

N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide (PubChem CID 145108300) has the molecular formula C18H17ClN4O3S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide
PubChem CID145108300
Molecular FormulaC18H17ClN4O3S2
Molecular Weight436.95 g/mol
Exact Mass436.04
IUPAC NameN-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIInChI=1S/C18H17ClN4O3S2/c1-3-15(24)22-18-21-11(2)16(27-18)12-9-14(17(19)20-10-12)23-28(25,26)13-7-5-4-6-8-13/h4-10,23H,3H2,1-2H3,(H,21,22,24)
InChIKeyYEOFKDOQMIILQR-UHFFFAOYSA-N
XLogP4.32
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide?
The IUPAC name of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide (CID 145108300) is N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide is CCC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1.
What is the InChIKey of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide?
The InChIKey is YEOFKDOQMIILQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S2/c1-3-15(24)22-18-21-11(2)16(27-18)12-9-14(17(19)20-10-12)23-28(25,26)13-7-5-4-6-8-13/h4-10,23H,3H2,1-2H3,(H,21,22,24).
What are the key properties of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide?
N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide has a molecular weight of 436.95 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 145108300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).