N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

C18H18N4O4S2 — CID 58906255

IUPACN-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc(C(=O)N2CCOCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C18H18N4O4S2/c1-12-5-6-13(18(23)22-7-9-26-10-8-22)15(11-12)21-28(24,25)16-4-2-3-14-17(16)20-27-19-14/h2-6,11,21H,7-10H2,1H3
InChIKeyOYADADPIOAAZGQ-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.27
Rot. Bonds4

About N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 58906255) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID58906255
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC NameN-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc(C(=O)N2CCOCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C18H18N4O4S2/c1-12-5-6-13(18(23)22-7-9-26-10-8-22)15(11-12)21-28(24,25)16-4-2-3-14-17(16)20-27-19-14/h2-6,11,21H,7-10H2,1H3
InChIKeyOYADADPIOAAZGQ-UHFFFAOYSA-N
XLogP2.27
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Related Compounds

N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11353036
N-[2-(piperidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11454197
2,4-dimethyl-N-[2-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 31813143
2,5-dimethyl-N-[2-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 24663235
N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 122357003
methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118
N-[2-(difluoromethoxy)-5-methylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 19684090
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide
CID 11444027
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate
CID 22774356
N-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 58906235

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 58906255) is N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc(C(=O)N2CCOCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1.
What is the InChIKey of N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is OYADADPIOAAZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-12-5-6-13(18(23)22-7-9-26-10-8-22)15(11-12)21-28(24,25)16-4-2-3-14-17(16)20-27-19-14/h2-6,11,21H,7-10H2,1H3.
What are the key properties of N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 418.50 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 58906255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).