N-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C24H23ClN4O3S2 — CID 89420511

IUPACN-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccc(Cl)nc3NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2s1
InChIInChI=1S/C24H23ClN4O3S2/c1-14(30)26-23-27-19-11-5-15(13-20(19)33-23)18-10-12-21(25)28-22(18)29-34(31,32)17-8-6-16(7-9-17)24(2,3)4/h5-13H,1-4H3,(H,28,29)(H,26,27,30)
InChIKeyGGYWJYMMWAMNCT-UHFFFAOYSA-N
MW515.06 g/mol
LogP6.07
Rot. Bonds5

About N-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 89420511) has the molecular formula C24H23ClN4O3S2 and a molecular weight of 515.06 g/mol. Its IUPAC name is N-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID89420511
Molecular FormulaC24H23ClN4O3S2
Molecular Weight515.06 g/mol
Exact Mass514.09
IUPAC NameN-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccc(Cl)nc3NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2s1
InChIInChI=1S/C24H23ClN4O3S2/c1-14(30)26-23-27-19-11-5-15(13-20(19)33-23)18-10-12-21(25)28-22(18)29-34(31,32)17-8-6-16(7-9-17)24(2,3)4/h5-13H,1-4H3,(H,28,29)(H,26,27,30)
InChIKeyGGYWJYMMWAMNCT-UHFFFAOYSA-N
XLogP6.07
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 56.07
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-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 89420511) is N-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccc(Cl)nc3NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2s1.
What is the InChIKey of N-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is GGYWJYMMWAMNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S2/c1-14(30)26-23-27-19-11-5-15(13-20(19)33-23)18-10-12-21(25)28-22(18)29-34(31,32)17-8-6-16(7-9-17)24(2,3)4/h5-13H,1-4H3,(H,28,29)(H,26,27,30).
What are the key properties of N-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 515.06 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 89420511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).