CID 155225437

C22H28N6NaO4S — CID 155225437

IUPAC—
SMILESCN1CC(N(c2cnn(C)c2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1=O.[Na]
InChIInChI=1S/C22H28N6O4S.Na/c1-26-12-16(10-20(26)29)28(17-11-23-27(2)13-17)33(31,32)25-22(30)24-21-18-7-3-5-14(18)9-15-6-4-8-19(15)21;/h9,11,13,16H,3-8,10,12H2,1-2H3,(H2,24,25,30);
InChIKeyKOHJMHSMHSBODP-UHFFFAOYSA-N
MW495.56 g/mol
LogP1.12
Rot. Bonds5

About CID 155225437

CID 155225437 (PubChem CID 155225437) has the molecular formula C22H28N6NaO4S and a molecular weight of 495.56 g/mol.

Molecular Properties

Compound NameCID 155225437
PubChem CID155225437
Molecular FormulaC22H28N6NaO4S
Molecular Weight495.56 g/mol
Exact Mass495.18
IUPAC Name—
SMILESCN1CC(N(c2cnn(C)c2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1=O.[Na]
InChIInChI=1S/C22H28N6O4S.Na/c1-26-12-16(10-20(26)29)28(17-11-23-27(2)13-17)33(31,32)25-22(30)24-21-18-7-3-5-14(18)9-15-6-4-8-19(15)21;/h9,11,13,16H,3-8,10,12H2,1-2H3,(H2,24,25,30);
InChIKeyKOHJMHSMHSBODP-UHFFFAOYSA-N
XLogP1.12
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 155225310
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-methylpyrazol-4-yl)-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]sulfamoyl]urea
CID 155459273
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-methylpiperidin-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]sulfamoyl]urea
CID 155225134
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-(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-[(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
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 155225191
CID 155225191

Frequently Asked Questions

What is the IUPAC name of CID 155225437?
The IUPAC name of CID 155225437 (CID 155225437) is not available.
What is the SMILES notation for CID 155225437?
The canonical SMILES for CID 155225437 is CN1CC(N(c2cnn(C)c2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1=O.[Na].
What is the InChIKey of CID 155225437?
The InChIKey is KOHJMHSMHSBODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S.Na/c1-26-12-16(10-20(26)29)28(17-11-23-27(2)13-17)33(31,32)25-22(30)24-21-18-7-3-5-14(18)9-15-6-4-8-19(15)21;/h9,11,13,16H,3-8,10,12H2,1-2H3,(H2,24,25,30);.
What are the key properties of CID 155225437?
CID 155225437 has a molecular weight of 495.56 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155225437 is sourced from PubChem (CID 155225437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).