N-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide

C18H12ClN3O2S2 — CID 164610618

IUPACN-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3scnc3c2)cnc1Cl)c1ccccc1
InChIInChI=1S/C18H12ClN3O2S2/c19-18-16(22-26(23,24)14-4-2-1-3-5-14)9-13(10-20-18)12-6-7-17-15(8-12)21-11-25-17/h1-11,22H
InChIKeyJOCWDUYZPBPCQB-UHFFFAOYSA-N
MW401.90 g/mol
LogP4.81
Rot. Bonds4

About N-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide

N-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide (PubChem CID 164610618) has the molecular formula C18H12ClN3O2S2 and a molecular weight of 401.90 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide
PubChem CID164610618
Molecular FormulaC18H12ClN3O2S2
Molecular Weight401.90 g/mol
Exact Mass401.01
IUPAC NameN-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3scnc3c2)cnc1Cl)c1ccccc1
InChIInChI=1S/C18H12ClN3O2S2/c19-18-16(22-26(23,24)14-4-2-1-3-5-14)9-13(10-20-18)12-6-7-17-15(8-12)21-11-25-17/h1-11,22H
InChIKeyJOCWDUYZPBPCQB-UHFFFAOYSA-N
XLogP4.81
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide (CID 164610618) is N-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3scnc3c2)cnc1Cl)c1ccccc1.
What is the InChIKey of N-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide?
The InChIKey is JOCWDUYZPBPCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2S2/c19-18-16(22-26(23,24)14-4-2-1-3-5-14)9-13(10-20-18)12-6-7-17-15(8-12)21-11-25-17/h1-11,22H.
What are the key properties of N-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide?
N-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide has a molecular weight of 401.90 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 164610618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).