CID 155225310

C24H31F3N6NaO3S — CID 155225310

IUPAC—
SMILESCn1cc(N(C2CCN(CC(F)(F)F)CC2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1.[Na]
InChIInChI=1S/C24H31F3N6O3S.Na/c1-31-14-19(13-28-31)33(18-8-10-32(11-9-18)15-24(25,26)27)37(35,36)30-23(34)29-22-20-6-2-4-16(20)12-17-5-3-7-21(17)22;/h12-14,18H,2-11,15H2,1H3,(H2,29,30,34);
InChIKeySZKIVFGKXWKAKO-UHFFFAOYSA-N
MW563.60 g/mol
LogP2.92
Rot. Bonds6

About CID 155225310

CID 155225310 (PubChem CID 155225310) has the molecular formula C24H31F3N6NaO3S and a molecular weight of 563.60 g/mol.

Molecular Properties

Compound NameCID 155225310
PubChem CID155225310
Molecular FormulaC24H31F3N6NaO3S
Molecular Weight563.60 g/mol
Exact Mass563.20
IUPAC Name—
SMILESCn1cc(N(C2CCN(CC(F)(F)F)CC2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1.[Na]
InChIInChI=1S/C24H31F3N6O3S.Na/c1-31-14-19(13-28-31)33(18-8-10-32(11-9-18)15-24(25,26)27)37(35,36)30-23(34)29-22-20-6-2-4-16(20)12-17-5-3-7-21(17)22;/h12-14,18H,2-11,15H2,1H3,(H2,29,30,34);
InChIKeySZKIVFGKXWKAKO-UHFFFAOYSA-N
XLogP2.92
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]sulfamoyl]urea
CID 155459273
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]urea
CID 147043030
CID 155225437
CID 155225437
CID 175825416
CID 175825416
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2S,4R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155459315
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]sulfamoyl]urea
CID 155225134
N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
CID 155760700
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155225377
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea
CID 155225109
1-[(3,3-dimethyloxan-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155225206
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea
CID 170689309
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea
CID 170689278

Frequently Asked Questions

What is the IUPAC name of CID 155225310?
The IUPAC name of CID 155225310 (CID 155225310) is not available.
What is the SMILES notation for CID 155225310?
The canonical SMILES for CID 155225310 is Cn1cc(N(C2CCN(CC(F)(F)F)CC2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1.[Na].
What is the InChIKey of CID 155225310?
The InChIKey is SZKIVFGKXWKAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O3S.Na/c1-31-14-19(13-28-31)33(18-8-10-32(11-9-18)15-24(25,26)27)37(35,36)30-23(34)29-22-20-6-2-4-16(20)12-17-5-3-7-21(17)22;/h12-14,18H,2-11,15H2,1H3,(H2,29,30,34);.
What are the key properties of CID 155225310?
CID 155225310 has a molecular weight of 563.60 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155225310 is sourced from PubChem (CID 155225310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).