CID 59100116

C22H23BN4O6S — CID 59100116

IUPAC—
SMILES[B]C(=O)NCCOc1ccc2cc(C(=O)NC[C@@H](C)NS(=O)(=O)c3ccccc3)cc(=O)n2c1
InChIInChI=1S/C22H23BN4O6S/c1-15(26-34(31,32)19-5-3-2-4-6-19)13-25-21(29)16-11-17-7-8-18(14-27(17)20(28)12-16)33-10-9-24-22(23)30/h2-8,11-12,14-15,26H,9-10,13H2,1H3,(H,24,30)(H,25,29)/t15-/m1/s1
InChIKeyUYMMUZPXWYNJHR-OAHLLOKOSA-N
MW482.33 g/mol
LogP0.65
Rot. Bonds10

About CID 59100116

CID 59100116 (PubChem CID 59100116) has the molecular formula C22H23BN4O6S and a molecular weight of 482.33 g/mol.

Molecular Properties

Compound NameCID 59100116
PubChem CID59100116
Molecular FormulaC22H23BN4O6S
Molecular Weight482.33 g/mol
Exact Mass482.14
IUPAC Name—
SMILES[B]C(=O)NCCOc1ccc2cc(C(=O)NC[C@@H](C)NS(=O)(=O)c3ccccc3)cc(=O)n2c1
InChIInChI=1S/C22H23BN4O6S/c1-15(26-34(31,32)19-5-3-2-4-6-19)13-25-21(29)16-11-17-7-8-18(14-27(17)20(28)12-16)33-10-9-24-22(23)30/h2-8,11-12,14-15,26H,9-10,13H2,1H3,(H,24,30)(H,25,29)/t15-/m1/s1
InChIKeyUYMMUZPXWYNJHR-OAHLLOKOSA-N
XLogP0.65
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[[7-(2-aminoethoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 56622178
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate
CID 56610650
2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid
CID 22988058
3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride
CID 159125656
3-[8-[[(2S)-2-[benzenesulfonyl(methyl)amino]-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropyl-(diaminomethylidene)azanium
CID 135972091
(2S)-3-[[8-(4-aminobutoxy)-4-oxoquinolizine-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 56618133
3-[8-[[2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypropyl-(diaminomethylidene)azanium
CID 135706639
5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium
CID 135972090
(2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid
CID 163743146
4-(butan-2-ylsulfamoyl)-N-[2-(4-fluorophenoxy)ethyl]benzamide
CID 46597927
4-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 9301798
(2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 86754336

Frequently Asked Questions

What is the IUPAC name of CID 59100116?
The IUPAC name of CID 59100116 (CID 59100116) is not available.
What is the SMILES notation for CID 59100116?
The canonical SMILES for CID 59100116 is [B]C(=O)NCCOc1ccc2cc(C(=O)NC[C@@H](C)NS(=O)(=O)c3ccccc3)cc(=O)n2c1.
What is the InChIKey of CID 59100116?
The InChIKey is UYMMUZPXWYNJHR-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23BN4O6S/c1-15(26-34(31,32)19-5-3-2-4-6-19)13-25-21(29)16-11-17-7-8-18(14-27(17)20(28)12-16)33-10-9-24-22(23)30/h2-8,11-12,14-15,26H,9-10,13H2,1H3,(H,24,30)(H,25,29)/t15-/m1/s1.
What are the key properties of CID 59100116?
CID 59100116 has a molecular weight of 482.33 g/mol, XLogP of 0.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59100116 is sourced from PubChem (CID 59100116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).