CID 89119201

C23H31BN2O3S — CID 89119201

IUPAC—
SMILES[B]c1cccc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CC2Cc3ccccc3C2)c1
InChIInChI=1S/C23H31BN2O3S/c1-23(2,14-17-11-18-7-4-5-8-19(18)12-17)25-15-21(27)16-26(3)30(28,29)22-10-6-9-20(24)13-22/h4-10,13,17,21,25,27H,11-12,14-16H2,1-3H3
InChIKeyOJVUUQAOZIEAJV-UHFFFAOYSA-N
MW426.39 g/mol
LogP1.64
Rot. Bonds9

About CID 89119201

CID 89119201 (PubChem CID 89119201) has the molecular formula C23H31BN2O3S and a molecular weight of 426.39 g/mol.

Molecular Properties

Compound NameCID 89119201
PubChem CID89119201
Molecular FormulaC23H31BN2O3S
Molecular Weight426.39 g/mol
Exact Mass426.21
IUPAC Name—
SMILES[B]c1cccc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CC2Cc3ccccc3C2)c1
InChIInChI=1S/C23H31BN2O3S/c1-23(2,14-17-11-18-7-4-5-8-19(18)12-17)25-15-21(27)16-26(3)30(28,29)22-10-6-9-20(24)13-22/h4-10,13,17,21,25,27H,11-12,14-16H2,1-3H3
InChIKeyOJVUUQAOZIEAJV-UHFFFAOYSA-N
XLogP1.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 59162117
4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide
CID 67059029
3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 67058896
5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid
CID 59162616
2-[2-chloro-4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]anilino]acetic acid
CID 59162370
3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 67059314
2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid
CID 67059019
3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-ethylbenzoic acid
CID 67058877
5-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorobenzoic acid
CID 59162111
5-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorobenzoic acid
CID 67058822
(E)-3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]prop-2-enoic acid
CID 67059319
3-[3,5-dichloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 67059242

Frequently Asked Questions

What is the IUPAC name of CID 89119201?
The IUPAC name of CID 89119201 (CID 89119201) is not available.
What is the SMILES notation for CID 89119201?
The canonical SMILES for CID 89119201 is [B]c1cccc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CC2Cc3ccccc3C2)c1.
What is the InChIKey of CID 89119201?
The InChIKey is OJVUUQAOZIEAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BN2O3S/c1-23(2,14-17-11-18-7-4-5-8-19(18)12-17)25-15-21(27)16-26(3)30(28,29)22-10-6-9-20(24)13-22/h4-10,13,17,21,25,27H,11-12,14-16H2,1-3H3.
What are the key properties of CID 89119201?
CID 89119201 has a molecular weight of 426.39 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89119201 is sourced from PubChem (CID 89119201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).