sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

C22H25N2NaO4S — CID 173377940

IUPACsodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC2CCc3c(c4ccccc4n3CCC(=O)O)C2)cc1.[H-].[Na+]
InChIInChI=1S/C22H24N2O4S.Na.H/c1-15-6-9-17(10-7-15)29(27,28)23-16-8-11-21-19(14-16)18-4-2-3-5-20(18)24(21)13-12-22(25)26;;/h2-7,9-10,16,23H,8,11-14H2,1H3,(H,25,26);;/q;+1;-1
InChIKeyWADCODSMNKZOSL-UHFFFAOYSA-N
MW436.51 g/mol
LogP0.38
Rot. Bonds6

About sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (PubChem CID 173377940) has the molecular formula C22H25N2NaO4S and a molecular weight of 436.51 g/mol. Its IUPAC name is sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.

Molecular Properties

Compound Namesodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
PubChem CID173377940
Molecular FormulaC22H25N2NaO4S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Namesodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC2CCc3c(c4ccccc4n3CCC(=O)O)C2)cc1.[H-].[Na+]
InChIInChI=1S/C22H24N2O4S.Na.H/c1-15-6-9-17(10-7-15)29(27,28)23-16-8-11-21-19(14-16)18-4-2-3-5-20(18)24(21)13-12-22(25)26;;/h2-7,9-10,16,23H,8,11-14H2,1H3,(H,25,26);;/q;+1;-1
InChIKeyWADCODSMNKZOSL-UHFFFAOYSA-N
XLogP0.38
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 5036
3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 170652548
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride
CID 53250537
benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 53250390
3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 53250235
methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 14687304
ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 141187924
3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 14987078
3-[(3S)-3-amino-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 98008228
3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride
CID 19754509
3-[3-[(4-fluorophenyl)sulfanylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 142830894
2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 153293620

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The IUPAC name of sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (CID 173377940) is sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.
What is the SMILES notation for sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The canonical SMILES for sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is Cc1ccc(S(=O)(=O)NC2CCc3c(c4ccccc4n3CCC(=O)O)C2)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The InChIKey is WADCODSMNKZOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S.Na.H/c1-15-6-9-17(10-7-15)29(27,28)23-16-8-11-21-19(14-16)18-4-2-3-5-20(18)24(21)13-12-22(25)26;;/h2-7,9-10,16,23H,8,11-14H2,1H3,(H,25,26);;/q;+1;-1.
What are the key properties of sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid has a molecular weight of 436.51 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is sourced from PubChem (CID 173377940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).