CID 134787052

C19H23FN2O4S — CID 134787052

IUPAC—
SMILESCC(C)(C)OCC1CN(Cc2cccc(F)c2)[S+](=O)([O-])c2cnccc2O1
InChIInChI=1S/C19H23FN2O4S/c1-19(2,3)25-13-16-12-22(11-14-5-4-6-15(20)9-14)27(23,24)18-10-21-8-7-17(18)26-16/h4-10,16H,11-13H2,1-3H3
InChIKeyKLERFCBXLKRUDN-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.20
Rot. Bonds4

About CID 134787052

CID 134787052 (PubChem CID 134787052) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol.

Molecular Properties

Compound NameCID 134787052
PubChem CID134787052
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Name—
SMILESCC(C)(C)OCC1CN(Cc2cccc(F)c2)[S+](=O)([O-])c2cnccc2O1
InChIInChI=1S/C19H23FN2O4S/c1-19(2,3)25-13-16-12-22(11-14-5-4-6-15(20)9-14)27(23,24)18-10-21-8-7-17(18)26-16/h4-10,16H,11-13H2,1-3H3
InChIKeyKLERFCBXLKRUDN-UHFFFAOYSA-N
XLogP3.20
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
CID 75367642
CID 134787086
CID 134787086
4-ethoxy-3-fluoro-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 52906848
(6R)-4-(4-fluorophenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
CID 75536857
2-Ethyl-4-(phenoxymethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 118738467
2-Ethyl-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 118738470
2-Ethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 118738471
2-(Cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 118738472
2-(Cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 118738473
2-(2,2-Dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 118738474
4-(Methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 118738476
2-[(3-Fluorophenyl)methyl]-4-[(4-methoxyphenoxy)methyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 132464285

Frequently Asked Questions

What is the IUPAC name of CID 134787052?
The IUPAC name of CID 134787052 (CID 134787052) is not available.
What is the SMILES notation for CID 134787052?
The canonical SMILES for CID 134787052 is CC(C)(C)OCC1CN(Cc2cccc(F)c2)[S+](=O)([O-])c2cnccc2O1.
What is the InChIKey of CID 134787052?
The InChIKey is KLERFCBXLKRUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-19(2,3)25-13-16-12-22(11-14-5-4-6-15(20)9-14)27(23,24)18-10-21-8-7-17(18)26-16/h4-10,16H,11-13H2,1-3H3.
What are the key properties of CID 134787052?
CID 134787052 has a molecular weight of 394.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787052 is sourced from PubChem (CID 134787052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).