4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide

C22H18ClN7O5S — CID 59135461

IUPAC4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nnc(NS(=O)(=O)c4ccc(NC(C)=O)c(Cl)c4)nc3c2)ccn1
InChIInChI=1S/C22H18ClN7O5S/c1-12(31)26-17-6-4-15(11-16(17)23)36(33,34)30-22-27-19-9-13(3-5-18(19)28-29-22)35-14-7-8-25-20(10-14)21(32)24-2/h3-11H,1-2H3,(H,24,32)(H,26,31)(H,27,29,30)
InChIKeyKIWNMYOTIWEIRX-UHFFFAOYSA-N
MW527.95 g/mol
LogP2.98
Rot. Bonds7

About 4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 59135461) has the molecular formula C22H18ClN7O5S and a molecular weight of 527.95 g/mol. Its IUPAC name is 4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID59135461
Molecular FormulaC22H18ClN7O5S
Molecular Weight527.95 g/mol
Exact Mass527.08
IUPAC Name4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nnc(NS(=O)(=O)c4ccc(NC(C)=O)c(Cl)c4)nc3c2)ccn1
InChIInChI=1S/C22H18ClN7O5S/c1-12(31)26-17-6-4-15(11-16(17)23)36(33,34)30-22-27-19-9-13(3-5-18(19)28-29-22)35-14-7-8-25-20(10-14)21(32)24-2/h3-11H,1-2H3,(H,24,32)(H,26,31)(H,27,29,30)
InChIKeyKIWNMYOTIWEIRX-UHFFFAOYSA-N
XLogP2.98
TPSA165.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.95
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

N-methyl-4-[[3-[(3-methylphenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]pyridine-2-carboxamide
CID 70652979
N-methyl-4-[[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]pyridine-2-carboxamide
CID 59135412
N-methyl-4-[[3-[(4-methylbenzoyl)amino]-1,2,4-benzotriazin-6-yl]oxy]pyridine-2-carboxamide
CID 58624211
4-[[3-[(2,4-dichlorobenzoyl)amino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
CID 59135384
4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 70931544
4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
CID 89406248
N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 86604284
4-[3-chloro-4-[(2-oxo-1,3-dihydroinden-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10433934
4-[2-(cyclopentylamino)quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 42642424
4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
CID 89406247
4-[2-[(6-chloro-3-pyridinyl)amino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 59254896
4-[4-[1-[(2,4-dichlorophenyl)carbamoylamino]cyclopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 10412466

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide (CID 59135461) is 4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nnc(NS(=O)(=O)c4ccc(NC(C)=O)c(Cl)c4)nc3c2)ccn1.
What is the InChIKey of 4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is KIWNMYOTIWEIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O5S/c1-12(31)26-17-6-4-15(11-16(17)23)36(33,34)30-22-27-19-9-13(3-5-18(19)28-29-22)35-14-7-8-25-20(10-14)21(32)24-2/h3-11H,1-2H3,(H,24,32)(H,26,31)(H,27,29,30).
What are the key properties of 4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 527.95 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 59135461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).