4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide

C20H21BFN3O4S — CID 174022751

IUPAC4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide
SMILESCC1B(O)Oc2cnc3[nH]ccc3c2C1C1CC(NS(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H21BFN3O4S/c1-11-18(19-16-6-7-23-20(16)24-10-17(19)29-21(11)26)12-8-14(9-12)25-30(27,28)15-4-2-13(22)3-5-15/h2-7,10-12,14,18,25-26H,8-9H2,1H3,(H,23,24)
InChIKeyJMRSABXBELUKTE-UHFFFAOYSA-N
MW429.28 g/mol
LogP2.81
Rot. Bonds4

About 4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide

4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide (PubChem CID 174022751) has the molecular formula C20H21BFN3O4S and a molecular weight of 429.28 g/mol. Its IUPAC name is 4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide
PubChem CID174022751
Molecular FormulaC20H21BFN3O4S
Molecular Weight429.28 g/mol
Exact Mass429.13
IUPAC Name4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide
SMILESCC1B(O)Oc2cnc3[nH]ccc3c2C1C1CC(NS(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H21BFN3O4S/c1-11-18(19-16-6-7-23-20(16)24-10-17(19)29-21(11)26)12-8-14(9-12)25-30(27,28)15-4-2-13(22)3-5-15/h2-7,10-12,14,18,25-26H,8-9H2,1H3,(H,23,24)
InChIKeyJMRSABXBELUKTE-UHFFFAOYSA-N
XLogP2.81
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide
CID 163739287
N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide
CID 155108947
4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide
CID 158778526
4-fluoro-N-(3-methoxycyclobutyl)benzenesulfonamide
CID 104600641
N-(3-ethylcyclohexyl)-4-fluorobenzenesulfonamide
CID 64749989
N-[(3S)-oxolan-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23649025
4-fluoro-N-(16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
CID 25023323
4-chloro-N-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]benzenesulfonamide
CID 146602630
3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine
CID 159143019
4-(2,4-difluorophenyl)-N-(8-methyl-3-bicyclo[3.2.1]octanyl)benzenesulfonamide
CID 58344278
3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
CID 86731114
4-fluoro-N-(1-methylsulfonylpyrrolidin-3-yl)benzenesulfonamide
CID 110871302

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide (CID 174022751) is 4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide is CC1B(O)Oc2cnc3[nH]ccc3c2C1C1CC(NS(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide?
The InChIKey is JMRSABXBELUKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BFN3O4S/c1-11-18(19-16-6-7-23-20(16)24-10-17(19)29-21(11)26)12-8-14(9-12)25-30(27,28)15-4-2-13(22)3-5-15/h2-7,10-12,14,18,25-26H,8-9H2,1H3,(H,23,24).
What are the key properties of 4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide?
4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide has a molecular weight of 429.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide is sourced from PubChem (CID 174022751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).