CID 89044712

C18H20BN3O3S — CID 89044712

IUPAC—
SMILES[B]c1ccc2c(c1)nc(CCN)n2CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20BN3O3S/c1-13-2-5-15(6-3-13)26(23,24)25-11-10-22-17-7-4-14(19)12-16(17)21-18(22)8-9-20/h2-7,12H,8-11,20H2,1H3
InChIKeyMSPALUISVZDKHT-UHFFFAOYSA-N
MW369.26 g/mol
LogP1.05
Rot. Bonds7

About CID 89044712

CID 89044712 (PubChem CID 89044712) has the molecular formula C18H20BN3O3S and a molecular weight of 369.26 g/mol.

Molecular Properties

Compound NameCID 89044712
PubChem CID89044712
Molecular FormulaC18H20BN3O3S
Molecular Weight369.26 g/mol
Exact Mass369.13
IUPAC Name—
SMILES[B]c1ccc2c(c1)nc(CCN)n2CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20BN3O3S/c1-13-2-5-15(6-3-13)26(23,24)25-11-10-22-17-7-4-14(19)12-16(17)21-18(22)8-9-20/h2-7,12H,8-11,20H2,1H3
InChIKeyMSPALUISVZDKHT-UHFFFAOYSA-N
XLogP1.05
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
CID 59442868
2-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]ethanamine
CID 171338197
2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
CID 13015892
2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
CID 59442867
3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate
CID 87960756
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)ethanamine
CID 82332923
2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate
CID 126664188
2-[5-chloro-1-(3-ethoxypropyl)benzimidazol-2-yl]ethanamine
CID 46308773
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[5-fluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]methanamine
CID 82332068
2-[2-(2-aminoethyl)-5-propoxybenzimidazol-1-yl]ethanol
CID 82335008
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165

Frequently Asked Questions

What is the IUPAC name of CID 89044712?
The IUPAC name of CID 89044712 (CID 89044712) is not available.
What is the SMILES notation for CID 89044712?
The canonical SMILES for CID 89044712 is [B]c1ccc2c(c1)nc(CCN)n2CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of CID 89044712?
The InChIKey is MSPALUISVZDKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN3O3S/c1-13-2-5-15(6-3-13)26(23,24)25-11-10-22-17-7-4-14(19)12-16(17)21-18(22)8-9-20/h2-7,12H,8-11,20H2,1H3.
What are the key properties of CID 89044712?
CID 89044712 has a molecular weight of 369.26 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89044712 is sourced from PubChem (CID 89044712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).