CID 163530496

C23H24F2NO3S- — CID 163530496

IUPAC—
SMILESCC(C)(O)c1ccc(/[S-](=O)=C/C(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)c(F)c1
InChIInChI=1S/C23H24F2NO3S/c1-23(2,28)13-9-10-19(18(24)11-13)30(29)12-20(27)26-22-16-7-3-5-14(16)21(25)15-6-4-8-17(15)22/h9-12,28H,3-8H2,1-2H3,(H,26,27)/q-1
InChIKeyHAOJFPRWNAONAB-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.93
Rot. Bonds4

About CID 163530496

CID 163530496 (PubChem CID 163530496) has the molecular formula C23H24F2NO3S- and a molecular weight of 432.51 g/mol.

Molecular Properties

Compound NameCID 163530496
PubChem CID163530496
Molecular FormulaC23H24F2NO3S-
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC Name—
SMILESCC(C)(O)c1ccc(/[S-](=O)=C/C(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)c(F)c1
InChIInChI=1S/C23H24F2NO3S/c1-23(2,28)13-9-10-19(18(24)11-13)30(29)12-20(27)26-22-16-7-3-5-14(16)21(25)15-6-4-8-17(15)22/h9-12,28H,3-8H2,1-2H3,(H,26,27)/q-1
InChIKeyHAOJFPRWNAONAB-UHFFFAOYSA-N
XLogP3.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146603344
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea;sulfane
CID 160816673
2-(4-fluoro-3-methylphenyl)propan-2-ol
CID 20785410
2-[4-(difluoromethyl)-3-fluorophenyl]propan-2-ol
CID 84672129
N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide
CID 138572064
2-(3-fluoro-4-sulfanylphenyl)propan-2-ol
CID 142522705
2-fluoro-4-(2-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 170112817
8-fluoro-N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 154027020
methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea
CID 154662052
N-(5,6-difluoro-1H-indol-3-yl)-4-(2-hydroxypropan-2-yl)benzamide
CID 154652693
4-tert-butyl-N-(8-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)benzamide
CID 146200111
2,3-difluoro-5-(2-hydroxypropan-2-yl)benzonitrile
CID 131467093

Frequently Asked Questions

What is the IUPAC name of CID 163530496?
The IUPAC name of CID 163530496 (CID 163530496) is not available.
What is the SMILES notation for CID 163530496?
The canonical SMILES for CID 163530496 is CC(C)(O)c1ccc(/[S-](=O)=C/C(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)c(F)c1.
What is the InChIKey of CID 163530496?
The InChIKey is HAOJFPRWNAONAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2NO3S/c1-23(2,28)13-9-10-19(18(24)11-13)30(29)12-20(27)26-22-16-7-3-5-14(16)21(25)15-6-4-8-17(15)22/h9-12,28H,3-8H2,1-2H3,(H,26,27)/q-1.
What are the key properties of CID 163530496?
CID 163530496 has a molecular weight of 432.51 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163530496 is sourced from PubChem (CID 163530496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).