CID 89277493

C30H20BN3O2S — CID 89277493

IUPAC—
SMILES[B]c1ccc2c(c1)c(-c1nc3c4ccccc4c4ccccc4c3[nH]1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H20BN3O2S/c1-18-10-13-20(14-11-18)37(35,36)34-17-26(25-16-19(31)12-15-27(25)34)30-32-28-23-8-4-2-6-21(23)22-7-3-5-9-24(22)29(28)33-30/h2-17H,1H3,(H,32,33)
InChIKeyRBUCOPMSMLATGO-UHFFFAOYSA-N
MW497.39 g/mol
LogP5.83
Rot. Bonds3

About CID 89277493

CID 89277493 (PubChem CID 89277493) has the molecular formula C30H20BN3O2S and a molecular weight of 497.39 g/mol.

Molecular Properties

Compound NameCID 89277493
PubChem CID89277493
Molecular FormulaC30H20BN3O2S
Molecular Weight497.39 g/mol
Exact Mass497.14
IUPAC Name—
SMILES[B]c1ccc2c(c1)c(-c1nc3c4ccccc4c4ccccc4c3[nH]1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H20BN3O2S/c1-18-10-13-20(14-11-18)37(35,36)34-17-26(25-16-19(31)12-15-27(25)34)30-32-28-23-8-4-2-6-21(23)22-7-3-5-9-24(22)29(28)33-30/h2-17H,1H3,(H,32,33)
InChIKeyRBUCOPMSMLATGO-UHFFFAOYSA-N
XLogP5.83
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
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[5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate
CID 59449340
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 132573373
2,4-bis(4-methylphenyl)-1H-benzo[e]benzimidazole
CID 141373020
3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene
CID 101145362
5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
CID 10002663
3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one
CID 86297686
4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 155806653
4-N-cyclobutyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidine-2,4-diamine
CID 90189463

Frequently Asked Questions

What is the IUPAC name of CID 89277493?
The IUPAC name of CID 89277493 (CID 89277493) is not available.
What is the SMILES notation for CID 89277493?
The canonical SMILES for CID 89277493 is [B]c1ccc2c(c1)c(-c1nc3c4ccccc4c4ccccc4c3[nH]1)cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of CID 89277493?
The InChIKey is RBUCOPMSMLATGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BN3O2S/c1-18-10-13-20(14-11-18)37(35,36)34-17-26(25-16-19(31)12-15-27(25)34)30-32-28-23-8-4-2-6-21(23)22-7-3-5-9-24(22)29(28)33-30/h2-17H,1H3,(H,32,33).
What are the key properties of CID 89277493?
CID 89277493 has a molecular weight of 497.39 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89277493 is sourced from PubChem (CID 89277493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).