CID 89119202

C25H31BN2O3S — CID 89119202

IUPAC—
SMILES[B]c1cccc(CS(=O)(=O)N(C)CC(O)CNC(C)(C)Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C25H31BN2O3S/c1-25(2,15-19-11-12-21-8-4-5-9-22(21)13-19)27-16-24(29)17-28(3)32(30,31)18-20-7-6-10-23(26)14-20/h4-14,24,27,29H,15-18H2,1-3H3
InChIKeyMDTFFMQGYDZSAR-UHFFFAOYSA-N
MW450.41 g/mol
LogP2.37
Rot. Bonds10

About CID 89119202

CID 89119202 (PubChem CID 89119202) has the molecular formula C25H31BN2O3S and a molecular weight of 450.41 g/mol.

Molecular Properties

Compound NameCID 89119202
PubChem CID89119202
Molecular FormulaC25H31BN2O3S
Molecular Weight450.41 g/mol
Exact Mass450.21
IUPAC Name—
SMILES[B]c1cccc(CS(=O)(=O)N(C)CC(O)CNC(C)(C)Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C25H31BN2O3S/c1-25(2,15-19-11-12-21-8-4-5-9-22(21)13-19)27-16-24(29)17-28(3)32(30,31)18-20-7-6-10-23(26)14-20/h4-14,24,27,29H,15-18H2,1-3H3
InChIKeyMDTFFMQGYDZSAR-UHFFFAOYSA-N
XLogP2.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.37
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

2-bromo-N-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-N-methylbenzenesulfonamide
CID 67058885
3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid
CID 67058925
CID 89119192
CID 89119192
2-[[3-[2-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]methylidene]butanoic acid
CID 67058811
(E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid
CID 59162571
3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid
CID 143905176
(2R)-1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(1-phenylpropan-2-yloxy)propan-2-ol
CID 46891320
3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid
CID 143905094
CID 89119201
CID 89119201
1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol
CID 20812659
methanol;1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-[methyl-[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methylsulfanyl]amino]propan-2-ol
CID 143905162
3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid
CID 71194883

Frequently Asked Questions

What is the IUPAC name of CID 89119202?
The IUPAC name of CID 89119202 (CID 89119202) is not available.
What is the SMILES notation for CID 89119202?
The canonical SMILES for CID 89119202 is [B]c1cccc(CS(=O)(=O)N(C)CC(O)CNC(C)(C)Cc2ccc3ccccc3c2)c1.
What is the InChIKey of CID 89119202?
The InChIKey is MDTFFMQGYDZSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BN2O3S/c1-25(2,15-19-11-12-21-8-4-5-9-22(21)13-19)27-16-24(29)17-28(3)32(30,31)18-20-7-6-10-23(26)14-20/h4-14,24,27,29H,15-18H2,1-3H3.
What are the key properties of CID 89119202?
CID 89119202 has a molecular weight of 450.41 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89119202 is sourced from PubChem (CID 89119202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).