N-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide

C22H19N3O4S2 — CID 51354595

IUPACN-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1
InChIInChI=1S/C22H19N3O4S2/c1-14(26)23-22-24-20-11-6-16(13-21(20)30-22)15-4-3-5-17(12-15)25-31(27,28)19-9-7-18(29-2)8-10-19/h3-13,25H,1-2H3,(H,23,24,26)
InChIKeyAJYCJBFSBQHKOS-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.73
Rot. Bonds6

About N-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51354595) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51354595
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC NameN-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1
InChIInChI=1S/C22H19N3O4S2/c1-14(26)23-22-24-20-11-6-16(13-21(20)30-22)15-4-3-5-17(12-15)25-31(27,28)19-9-7-18(29-2)8-10-19/h3-13,25H,1-2H3,(H,23,24,26)
InChIKeyAJYCJBFSBQHKOS-UHFFFAOYSA-N
XLogP4.73
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide (CID 51354595) is N-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide is COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1.
What is the InChIKey of N-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is AJYCJBFSBQHKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-14(26)23-22-24-20-11-6-16(13-21(20)30-22)15-4-3-5-17(12-15)25-31(27,28)19-9-7-18(29-2)8-10-19/h3-13,25H,1-2H3,(H,23,24,26).
What are the key properties of N-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 453.55 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51354595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).