CID 89244969

C20H21BN2O4S — CID 89244969

IUPAC—
SMILES[B]c1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cccc(C)c43)CC2)cc1
InChIInChI=1S/C20H21BN2O4S/c1-14-3-2-4-15-13-27-20(24)23(19(14)15)17-9-11-22(12-10-17)28(25,26)18-7-5-16(21)6-8-18/h2-8,17H,9-13H2,1H3
InChIKeyBVCQFKPQUWJLKP-UHFFFAOYSA-N
MW396.28 g/mol
LogP2.10
Rot. Bonds3

About CID 89244969

CID 89244969 (PubChem CID 89244969) has the molecular formula C20H21BN2O4S and a molecular weight of 396.28 g/mol.

Molecular Properties

Compound NameCID 89244969
PubChem CID89244969
Molecular FormulaC20H21BN2O4S
Molecular Weight396.28 g/mol
Exact Mass396.13
IUPAC Name—
SMILES[B]c1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cccc(C)c43)CC2)cc1
InChIInChI=1S/C20H21BN2O4S/c1-14-3-2-4-15-13-27-20(24)23(19(14)15)17-9-11-22(12-10-17)28(25,26)18-7-5-16(21)6-8-18/h2-8,17H,9-13H2,1H3
InChIKeyBVCQFKPQUWJLKP-UHFFFAOYSA-N
XLogP2.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792706
1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792918
8-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792704
8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68527237
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792736
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 142998713
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 68531391
1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792880
8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792819
1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792763
1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 68525238
6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 158327604

Frequently Asked Questions

What is the IUPAC name of CID 89244969?
The IUPAC name of CID 89244969 (CID 89244969) is not available.
What is the SMILES notation for CID 89244969?
The canonical SMILES for CID 89244969 is [B]c1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cccc(C)c43)CC2)cc1.
What is the InChIKey of CID 89244969?
The InChIKey is BVCQFKPQUWJLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN2O4S/c1-14-3-2-4-15-13-27-20(24)23(19(14)15)17-9-11-22(12-10-17)28(25,26)18-7-5-16(21)6-8-18/h2-8,17H,9-13H2,1H3.
What are the key properties of CID 89244969?
CID 89244969 has a molecular weight of 396.28 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89244969 is sourced from PubChem (CID 89244969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).