N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide

C23H28FN5O2S — CID 68946634

IUPACN-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide
SMILESC[C@@H](CC1CCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(-n2ccnn2)c(F)c1
InChIInChI=1S/C23H28FN5O2S/c1-17(14-18-6-2-3-7-18)25-16-19-8-4-5-9-22(19)27-32(30,31)20-10-11-23(21(24)15-20)29-13-12-26-28-29/h4-5,8-13,15,17-18,25,27H,2-3,6-7,14,16H2,1H3/t17-/m0/s1
InChIKeySLSCTEDHABMZPK-KRWDZBQOSA-N
MW457.58 g/mol
LogP4.27
Rot. Bonds9

About N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide

N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide (PubChem CID 68946634) has the molecular formula C23H28FN5O2S and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide
PubChem CID68946634
Molecular FormulaC23H28FN5O2S
Molecular Weight457.58 g/mol
Exact Mass457.19
IUPAC NameN-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide
SMILESC[C@@H](CC1CCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(-n2ccnn2)c(F)c1
InChIInChI=1S/C23H28FN5O2S/c1-17(14-18-6-2-3-7-18)25-16-19-8-4-5-9-22(19)27-32(30,31)20-10-11-23(21(24)15-20)29-13-12-26-28-29/h4-5,8-13,15,17-18,25,27H,2-3,6-7,14,16H2,1H3/t17-/m0/s1
InChIKeySLSCTEDHABMZPK-KRWDZBQOSA-N
XLogP4.27
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide with MolForge

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Related Compounds

4-(4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 44577804
US9656955, Example 840
CID 90405529
3-(4-butyltriazol-1-yl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 122455390
N~1~-(4-fluoro-2-methylphenyl)-4-(1H-pyrazol-1-yl)-1-benzenesulfonamide
CID 16022103
4-(4-(4-fluoro-3-methylphenyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 44577574
4-(4-Cyclohexyltriazol-1-yl)benzenesulfonamide
CID 118711612
4-[4-(4-Pentylphenyl)triazol-1-yl]benzenesulfonamide
CID 118711613
2,3,5,6-Tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide
CID 118711620
2,3,5,6-Tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide
CID 118711621
US9656955, Example 839
CID 90404674
N-(2-phenylethyl)-4-(4-phenyltriazol-1-yl)benzenesulfonamide
CID 73350882
3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 122455330

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide (CID 68946634) is N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide is C[C@@H](CC1CCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(-n2ccnn2)c(F)c1.
What is the InChIKey of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide?
The InChIKey is SLSCTEDHABMZPK-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28FN5O2S/c1-17(14-18-6-2-3-7-18)25-16-19-8-4-5-9-22(19)27-32(30,31)20-10-11-23(21(24)15-20)29-13-12-26-28-29/h4-5,8-13,15,17-18,25,27H,2-3,6-7,14,16H2,1H3/t17-/m0/s1.
What are the key properties of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide?
N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide has a molecular weight of 457.58 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 68946634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).