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

C20H14Cl2N4O3S2 — CID 51354883

IUPACN-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)cc2s1
InChIInChI=1S/C20H14Cl2N4O3S2/c1-11(27)24-20-25-16-7-2-12(9-18(16)30-20)13-8-17(19(22)23-10-13)26-31(28,29)15-5-3-14(21)4-6-15/h2-10,26H,1H3,(H,24,25,27)
InChIKeyDBVXEDIWOSVHPX-UHFFFAOYSA-N
MW493.40 g/mol
LogP5.42
Rot. Bonds5

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

N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51354883) has the molecular formula C20H14Cl2N4O3S2 and a molecular weight of 493.40 g/mol. Its IUPAC name is N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51354883
Molecular FormulaC20H14Cl2N4O3S2
Molecular Weight493.40 g/mol
Exact Mass491.99
IUPAC NameN-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)cc2s1
InChIInChI=1S/C20H14Cl2N4O3S2/c1-11(27)24-20-25-16-7-2-12(9-18(16)30-20)13-8-17(19(22)23-10-13)26-31(28,29)15-5-3-14(21)4-6-15/h2-10,26H,1H3,(H,24,25,27)
InChIKeyDBVXEDIWOSVHPX-UHFFFAOYSA-N
XLogP5.42
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 55.42
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-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 51354883) is N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)cc2s1.
What is the InChIKey of N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is DBVXEDIWOSVHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O3S2/c1-11(27)24-20-25-16-7-2-12(9-18(16)30-20)13-8-17(19(22)23-10-13)26-31(28,29)15-5-3-14(21)4-6-15/h2-10,26H,1H3,(H,24,25,27).
What are the key properties of N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 493.40 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51354883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).