N-[6-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C24H23ClN4O3S2 — CID 51355172

IUPACN-[6-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3)cc2s1
InChIInChI=1S/C24H23ClN4O3S2/c1-14(30)27-23-28-19-10-5-15(12-21(19)33-23)16-11-20(22(25)26-13-16)29-34(31,32)18-8-6-17(7-9-18)24(2,3)4/h5-13,29H,1-4H3,(H,27,28,30)
InChIKeyGPYZSWHMVWHHIR-UHFFFAOYSA-N
MW515.06 g/mol
LogP6.07
Rot. Bonds5

About N-[6-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51355172) has the molecular formula C24H23ClN4O3S2 and a molecular weight of 515.06 g/mol. Its IUPAC name is N-[6-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51355172
Molecular FormulaC24H23ClN4O3S2
Molecular Weight515.06 g/mol
Exact Mass514.09
IUPAC NameN-[6-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3)cc2s1
InChIInChI=1S/C24H23ClN4O3S2/c1-14(30)27-23-28-19-10-5-15(12-21(19)33-23)16-11-20(22(25)26-13-16)29-34(31,32)18-8-6-17(7-9-18)24(2,3)4/h5-13,29H,1-4H3,(H,27,28,30)
InChIKeyGPYZSWHMVWHHIR-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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Related Compounds

Cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpyridin-3-yl]carbamate
CID 134203923
N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44481151
N-[6-[6-Chloro-5-[[(4-fluorophenyl)sulfonyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 50990924
N-[5-(5-benzenesulphonamido-6-chloropyridin-3-yl)-4-methylthiazol-2-yl]acetamide
CID 11541283
N-[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 44623107
N-[6-[6-Chloro-5-[[(4-methoxyphenyl)sulfonyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51354600
n-(6-(6-Chloro-5-(3-(trifluoromethyl)phenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354879
n-(6-(6-Chloro-5-(4-(trifluoromethyl)phenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354880
n-(6-(6-Chloro-5-(3-chlorophenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354882
N-(6-(6-chloro-5-(4-chlorophenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354883
n-(6-(5-(3-Tert-butylphenylsulfonamido)-6-chloropyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51355171
N-[6-[6-chloro-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51354878

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 51355172) is N-[6-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3)cc2s1.
What is the InChIKey of N-[6-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is GPYZSWHMVWHHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S2/c1-14(30)27-23-28-19-10-5-15(12-21(19)33-23)16-11-20(22(25)26-13-16)29-34(31,32)18-8-6-17(7-9-18)24(2,3)4/h5-13,29H,1-4H3,(H,27,28,30).
What are the key properties of N-[6-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[5-[(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-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51355172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).