CID 134789346

C20H20ClN5O4S — CID 134789346

IUPAC—
SMILESCOc1cccc([S+](=O)([O-])N2CCn3cc(C(=O)NCc4ccc(Cl)nc4)nc3C2)c1
InChIInChI=1S/C20H20ClN5O4S/c1-30-15-3-2-4-16(9-15)31(28,29)26-8-7-25-12-17(24-19(25)13-26)20(27)23-11-14-5-6-18(21)22-10-14/h2-6,9-10,12H,7-8,11,13H2,1H3,(H-,23,27,28,29)
InChIKeyBXFRTYRHMAVNSX-UHFFFAOYSA-N
MW461.93 g/mol
LogP2.29
Rot. Bonds6

About CID 134789346

CID 134789346 (PubChem CID 134789346) has the molecular formula C20H20ClN5O4S and a molecular weight of 461.93 g/mol.

Molecular Properties

Compound NameCID 134789346
PubChem CID134789346
Molecular FormulaC20H20ClN5O4S
Molecular Weight461.93 g/mol
Exact Mass461.09
IUPAC Name—
SMILESCOc1cccc([S+](=O)([O-])N2CCn3cc(C(=O)NCc4ccc(Cl)nc4)nc3C2)c1
InChIInChI=1S/C20H20ClN5O4S/c1-30-15-3-2-4-16(9-15)31(28,29)26-8-7-25-12-17(24-19(25)13-26)20(27)23-11-14-5-6-18(21)22-10-14/h2-6,9-10,12H,7-8,11,13H2,1H3,(H-,23,27,28,29)
InChIKeyBXFRTYRHMAVNSX-UHFFFAOYSA-N
XLogP2.29
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

Fluazaindolizine
CID 46944253
N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide
CID 56659594
N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide
CID 56673435
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-3H-purino[9,8-a]pyridin-4-one
CID 135964421
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-methyl-3H-purino[9,8-a]pyridin-4-one
CID 135964425
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one
CID 135964426
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one
CID 136034783
N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide
CID 45277179
N-[[5-(3-methoxyphenyl)sulfonyl-2-pyridinyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 71728282
7-(2-chloro-5-methoxybenzyl)-1,3-dimethyl-8-[(2-pyridinylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
CID 1258003
3-[3-(5-Chloro-2-methoxypyridine-3-sulfonamido)-2,6-difluorophenyl]-N-methylimidazo[1,5-a]pyrimidine-8-carboxamide
CID 164593750
(6R)-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 164593833

Frequently Asked Questions

What is the IUPAC name of CID 134789346?
The IUPAC name of CID 134789346 (CID 134789346) is not available.
What is the SMILES notation for CID 134789346?
The canonical SMILES for CID 134789346 is COc1cccc([S+](=O)([O-])N2CCn3cc(C(=O)NCc4ccc(Cl)nc4)nc3C2)c1.
What is the InChIKey of CID 134789346?
The InChIKey is BXFRTYRHMAVNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4S/c1-30-15-3-2-4-16(9-15)31(28,29)26-8-7-25-12-17(24-19(25)13-26)20(27)23-11-14-5-6-18(21)22-10-14/h2-6,9-10,12H,7-8,11,13H2,1H3,(H-,23,27,28,29).
What are the key properties of CID 134789346?
CID 134789346 has a molecular weight of 461.93 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789346 is sourced from PubChem (CID 134789346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).