N-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C20H15ClN4O3S2 — CID 89420551

IUPACN-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccc(Cl)nc3NS(=O)(=O)c3ccccc3)cc2s1
InChIInChI=1S/C20H15ClN4O3S2/c1-12(26)22-20-23-16-9-7-13(11-17(16)29-20)15-8-10-18(21)24-19(15)25-30(27,28)14-5-3-2-4-6-14/h2-11H,1H3,(H,24,25)(H,22,23,26)
InChIKeyUTUXSDFUGRCEGQ-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.77
Rot. Bonds5

About N-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 89420551) has the molecular formula C20H15ClN4O3S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID89420551
Molecular FormulaC20H15ClN4O3S2
Molecular Weight458.95 g/mol
Exact Mass458.03
IUPAC NameN-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccc(Cl)nc3NS(=O)(=O)c3ccccc3)cc2s1
InChIInChI=1S/C20H15ClN4O3S2/c1-12(26)22-20-23-16-9-7-13(11-17(16)29-20)15-8-10-18(21)24-19(15)25-30(27,28)14-5-3-2-4-6-14/h2-11H,1H3,(H,24,25)(H,22,23,26)
InChIKeyUTUXSDFUGRCEGQ-UHFFFAOYSA-N
XLogP4.77
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.77
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-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 89420551) is N-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccc(Cl)nc3NS(=O)(=O)c3ccccc3)cc2s1.
What is the InChIKey of N-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is UTUXSDFUGRCEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3S2/c1-12(26)22-20-23-16-9-7-13(11-17(16)29-20)15-8-10-18(21)24-19(15)25-30(27,28)14-5-3-2-4-6-14/h2-11H,1H3,(H,24,25)(H,22,23,26).
What are the key properties of N-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 458.95 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 89420551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).