4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide

C24H28FN3O2S — CID 139431960

IUPAC4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide
SMILESCCCC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(=O)(=O)NC3CC3)cc2F)N1
InChIInChI=1S/C24H28FN3O2S/c1-2-3-6-16-13-20-18-7-4-5-8-22(18)27-24(20)23(26-16)19-12-11-17(14-21(19)25)31(29,30)28-15-9-10-15/h4-5,7-8,11-12,14-16,23,26-28H,2-3,6,9-10,13H2,1H3/t16-,23-/m0/s1
InChIKeyYXRLHOZEIKCVHZ-HJPURHCSSA-N
MW441.57 g/mol
LogP4.54
Rot. Bonds7

About 4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide

4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide (PubChem CID 139431960) has the molecular formula C24H28FN3O2S and a molecular weight of 441.57 g/mol. Its IUPAC name is 4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide
PubChem CID139431960
Molecular FormulaC24H28FN3O2S
Molecular Weight441.57 g/mol
Exact Mass441.19
IUPAC Name4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide
SMILESCCCC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(=O)(=O)NC3CC3)cc2F)N1
InChIInChI=1S/C24H28FN3O2S/c1-2-3-6-16-13-20-18-7-4-5-8-22(18)27-24(20)23(26-16)19-12-11-17(14-21(19)25)31(29,30)28-15-9-10-15/h4-5,7-8,11-12,14-16,23,26-28H,2-3,6,9-10,13H2,1H3/t16-,23-/m0/s1
InChIKeyYXRLHOZEIKCVHZ-HJPURHCSSA-N
XLogP4.54
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-fluoro-N-(4-propylcyclohexyl)benzenesulfonamide
CID 82845720
4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide
CID 155125288
(1R,3S)-1-(2,4-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 118730145
4-amino-3-fluoro-N-(4-methylcyclohexyl)benzenesulfonamide
CID 82843999
4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide
CID 162209224
3-(cyclopropylsulfamoyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]benzamide
CID 55359807
3,4-dimethyl-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzenesulfonamide
CID 113096590
(1R,3S)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744809
4-fluoro-N-[4-(propylamino)cyclohexyl]benzenesulfonamide
CID 43653616
4-amino-N-(1-ethylpiperidin-4-yl)-3-fluorobenzenesulfonamide
CID 82844406
methyl (1S,3S)-1-(2,3,4-trifluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 145074674
13-butyl-10-(4-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 23500622

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide (CID 139431960) is 4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide is CCCC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(=O)(=O)NC3CC3)cc2F)N1.
What is the InChIKey of 4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide?
The InChIKey is YXRLHOZEIKCVHZ-HJPURHCSSA-N. The full InChI is InChI=1S/C24H28FN3O2S/c1-2-3-6-16-13-20-18-7-4-5-8-22(18)27-24(20)23(26-16)19-12-11-17(14-21(19)25)31(29,30)28-15-9-10-15/h4-5,7-8,11-12,14-16,23,26-28H,2-3,6,9-10,13H2,1H3/t16-,23-/m0/s1.
What are the key properties of 4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide?
4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide has a molecular weight of 441.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide is sourced from PubChem (CID 139431960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).