CID 162521272

C22H21N4O4S2+ — CID 162521272

IUPAC—
SMILESCC1Sc2ccc(C(=O)Nc3cccc([S+](=O)(O)Nc4ccc(N)cc4)c3)cc2NC1=O
InChIInChI=1S/C22H20N4O4S2/c1-13-21(27)25-19-11-14(5-10-20(19)31-13)22(28)24-17-3-2-4-18(12-17)32(29,30)26-16-8-6-15(23)7-9-16/h2-13H,23H2,1H3,(H3-,24,25,26,27,28,29,30)/p+1
InChIKeyHCVOYEGLMMQMHE-UHFFFAOYSA-O
MW469.57 g/mol
LogP4.31
Rot. Bonds5

About CID 162521272

CID 162521272 (PubChem CID 162521272) has the molecular formula C22H21N4O4S2+ and a molecular weight of 469.57 g/mol.

Molecular Properties

Compound NameCID 162521272
PubChem CID162521272
Molecular FormulaC22H21N4O4S2+
Molecular Weight469.57 g/mol
Exact Mass469.10
IUPAC Name—
SMILESCC1Sc2ccc(C(=O)Nc3cccc([S+](=O)(O)Nc4ccc(N)cc4)c3)cc2NC1=O
InChIInChI=1S/C22H20N4O4S2/c1-13-21(27)25-19-11-14(5-10-20(19)31-13)22(28)24-17-3-2-4-18(12-17)32(29,30)26-16-8-6-15(23)7-9-16/h2-13H,23H2,1H3,(H3-,24,25,26,27,28,29,30)/p+1
InChIKeyHCVOYEGLMMQMHE-UHFFFAOYSA-O
XLogP4.31
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7779662
(2R)-2-methyl-3-oxo-N-(4-phenoxyphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 40791310
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 7780126
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 162521117
(2S)-N-(2,3-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41013265
2-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 134019707
(2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 162521087
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
N-(2-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51148430
2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 162521097
(2R)-N-(2-methoxyphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41176183
2-methyl-3-oxo-N-(2-propan-2-ylphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 16618740

Frequently Asked Questions

What is the IUPAC name of CID 162521272?
The IUPAC name of CID 162521272 (CID 162521272) is not available.
What is the SMILES notation for CID 162521272?
The canonical SMILES for CID 162521272 is CC1Sc2ccc(C(=O)Nc3cccc([S+](=O)(O)Nc4ccc(N)cc4)c3)cc2NC1=O.
What is the InChIKey of CID 162521272?
The InChIKey is HCVOYEGLMMQMHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20N4O4S2/c1-13-21(27)25-19-11-14(5-10-20(19)31-13)22(28)24-17-3-2-4-18(12-17)32(29,30)26-16-8-6-15(23)7-9-16/h2-13H,23H2,1H3,(H3-,24,25,26,27,28,29,30)/p+1.
What are the key properties of CID 162521272?
CID 162521272 has a molecular weight of 469.57 g/mol, XLogP of 4.31, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162521272 is sourced from PubChem (CID 162521272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).