CID 134787444

C17H24N2O3S — CID 134787444

IUPAC—
SMILESC[S+](=O)(N1CC2(CCN(CC2)C3COC3)CC4=CC=CC=C41)[O-]
InChIInChI=1S/C17H24N2O3S/c1-23(20,21)19-13-17(10-14-4-2-3-5-16(14)19)6-8-18(9-7-17)15-11-22-12-15/h2-5,15H,6-13H2,1H3
InChIKeyHLUOUMDNRBLDSC-UHFFFAOYSA-N
MW336.50 g/mol
LogP2.10
Rot. Bonds2

About CID 134787444

CID 134787444 (PubChem CID 134787444) has the molecular formula C17H24N2O3S and a molecular weight of 336.50 g/mol.

Molecular Properties

Compound NameCID 134787444
PubChem CID134787444
Molecular FormulaC17H24N2O3S
Molecular Weight336.50 g/mol
Exact Mass336.15
IUPAC Name—
SMILESC[S+](=O)(N1CC2(CCN(CC2)C3COC3)CC4=CC=CC=C41)[O-]
InChIInChI=1S/C17H24N2O3S/c1-23(20,21)19-13-17(10-14-4-2-3-5-16(14)19)6-8-18(9-7-17)15-11-22-12-15/h2-5,15H,6-13H2,1H3
InChIKeyHLUOUMDNRBLDSC-UHFFFAOYSA-N
XLogP2.10
TPSA56.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity480

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.10
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

4-(10-methyl-9H-acridin-9-yl)morpholine
CID 137649760
N-[(4-tert-butylphenyl)methyl]-N-methyl-6-morpholin-4-yl-3,4-dihydro-2H-quinoline-1-sulfonamide
CID 162660429
1'-Cyclohexyl-1-methylsulfonylspiro[2,4-dihydroquinoline-3,3'-pyrrolidine]
CID 118740547
1-Methylsulfonyl-1'-(oxetan-3-yl)spiro[2,4-dihydroquinoline-3,3'-piperidine]
CID 118740548
1'-Cyclohexyl-1-methylsulfonylspiro[2,4-dihydroquinoline-3,4'-piperidine]
CID 118740550
1-Methylsulfonyl-1'-(oxetan-3-yl)spiro[2,4-dihydroquinoline-3,3'-pyrrolidine]
CID 118740551
1'-(Cyclohexylmethyl)-1-methylsulfonylspiro[2,4-dihydroquinoline-3,4'-piperidine]
CID 118740552
1'-(Cyclopropylmethyl)-1-methylsulfonylspiro[2,4-dihydroquinoline-3,3'-piperidine]
CID 118740554
CID 134787401
CID 134787401
Sdccgsbi-0662752.P001
CID 134788280
1-[1'-(Oxetan-3-yl)spiro[2,4-dihydroquinoline-3,4'-piperidine]-1-yl]ethanone
CID 134788666
1-[1'-(Oxetan-3-yl)spiro[2,4-dihydroquinoline-3,3'-piperidine]-1-yl]ethanone
CID 134788788

Frequently Asked Questions

What is the IUPAC name of CID 134787444?
The IUPAC name of CID 134787444 (CID 134787444) is not available.
What is the SMILES notation for CID 134787444?
The canonical SMILES for CID 134787444 is C[S+](=O)(N1CC2(CCN(CC2)C3COC3)CC4=CC=CC=C41)[O-].
What is the InChIKey of CID 134787444?
The InChIKey is HLUOUMDNRBLDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-23(20,21)19-13-17(10-14-4-2-3-5-16(14)19)6-8-18(9-7-17)15-11-22-12-15/h2-5,15H,6-13H2,1H3.
What are the key properties of CID 134787444?
CID 134787444 has a molecular weight of 336.50 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787444 is sourced from PubChem (CID 134787444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).