CID 89105285

C18H19BF3N3O4S — CID 89105285

IUPAC—
SMILES[B]c1cc(C(F)(F)F)cc(S(=O)(=O)N[C@@H]2CCCc3c2cnn3CC(=O)OCC)c1
InChIInChI=1S/C18H19BF3N3O4S/c1-2-29-17(26)10-25-16-5-3-4-15(14(16)9-23-25)24-30(27,28)13-7-11(18(20,21)22)6-12(19)8-13/h6-9,15,24H,2-5,10H2,1H3/t15-/m1/s1
InChIKeyCSQPVQQGYQNISQ-OAHLLOKOSA-N
MW441.24 g/mol
LogP1.61
Rot. Bonds6

About CID 89105285

CID 89105285 (PubChem CID 89105285) has the molecular formula C18H19BF3N3O4S and a molecular weight of 441.24 g/mol.

Molecular Properties

Compound NameCID 89105285
PubChem CID89105285
Molecular FormulaC18H19BF3N3O4S
Molecular Weight441.24 g/mol
Exact Mass441.11
IUPAC Name—
SMILES[B]c1cc(C(F)(F)F)cc(S(=O)(=O)N[C@@H]2CCCc3c2cnn3CC(=O)OCC)c1
InChIInChI=1S/C18H19BF3N3O4S/c1-2-29-17(26)10-25-16-5-3-4-15(14(16)9-23-25)24-30(27,28)13-7-11(18(20,21)22)6-12(19)8-13/h6-9,15,24H,2-5,10H2,1H3/t15-/m1/s1
InChIKeyCSQPVQQGYQNISQ-OAHLLOKOSA-N
XLogP1.61
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
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ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 87693683
ethyl 2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152980
3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 59152897
3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 75082165
ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152981
ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 70924413
ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153016
ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66772615
2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
CID 150080243
N-[1-(2,2-dihydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,4-dimethylpentan-2-yl)-5-(trifluoromethyl)benzenesulfonamide
CID 162561313
ethyl 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonylmethyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 162586901

Frequently Asked Questions

What is the IUPAC name of CID 89105285?
The IUPAC name of CID 89105285 (CID 89105285) is not available.
What is the SMILES notation for CID 89105285?
The canonical SMILES for CID 89105285 is [B]c1cc(C(F)(F)F)cc(S(=O)(=O)N[C@@H]2CCCc3c2cnn3CC(=O)OCC)c1.
What is the InChIKey of CID 89105285?
The InChIKey is CSQPVQQGYQNISQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19BF3N3O4S/c1-2-29-17(26)10-25-16-5-3-4-15(14(16)9-23-25)24-30(27,28)13-7-11(18(20,21)22)6-12(19)8-13/h6-9,15,24H,2-5,10H2,1H3/t15-/m1/s1.
What are the key properties of CID 89105285?
CID 89105285 has a molecular weight of 441.24 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89105285 is sourced from PubChem (CID 89105285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).