N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide

C25H31FN4O2S — CID 71147526

IUPACN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide
SMILESC[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(-c2ccn[nH]2)c(F)c1
InChIInChI=1S/C25H31FN4O2S/c1-18(15-19-7-3-2-4-8-19)27-17-20-9-5-6-10-24(20)30-33(31,32)21-11-12-22(23(26)16-21)25-13-14-28-29-25/h5-6,9-14,16,18-19,27,30H,2-4,7-8,15,17H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyQFDTZGKHKYCFBB-SFHVURJKSA-N
MW470.61 g/mol
LogP5.47
Rot. Bonds9

About N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide

N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide (PubChem CID 71147526) has the molecular formula C25H31FN4O2S and a molecular weight of 470.61 g/mol. Its IUPAC name is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide
PubChem CID71147526
Molecular FormulaC25H31FN4O2S
Molecular Weight470.61 g/mol
Exact Mass470.22
IUPAC NameN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide
SMILESC[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(-c2ccn[nH]2)c(F)c1
InChIInChI=1S/C25H31FN4O2S/c1-18(15-19-7-3-2-4-8-19)27-17-20-9-5-6-10-24(20)30-33(31,32)21-11-12-22(23(26)16-21)25-13-14-28-29-25/h5-6,9-14,16,18-19,27,30H,2-4,7-8,15,17H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyQFDTZGKHKYCFBB-SFHVURJKSA-N
XLogP5.47
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide (CID 71147526) is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide is C[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(-c2ccn[nH]2)c(F)c1.
What is the InChIKey of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide?
The InChIKey is QFDTZGKHKYCFBB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31FN4O2S/c1-18(15-19-7-3-2-4-8-19)27-17-20-9-5-6-10-24(20)30-33(31,32)21-11-12-22(23(26)16-21)25-13-14-28-29-25/h5-6,9-14,16,18-19,27,30H,2-4,7-8,15,17H2,1H3,(H,28,29)/t18-/m0/s1.
What are the key properties of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide?
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide has a molecular weight of 470.61 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(1H-pyrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71147526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).