N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide

C25H32N4O3S — CID 68951530

IUPACN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
SMILESCc1nnc(-c2ccc(S(=O)(=O)Nc3ccccc3CN[C@@H](C)CC3CCCCC3)cc2)o1
InChIInChI=1S/C25H32N4O3S/c1-18(16-20-8-4-3-5-9-20)26-17-22-10-6-7-11-24(22)29-33(30,31)23-14-12-21(13-15-23)25-28-27-19(2)32-25/h6-7,10-15,18,20,26,29H,3-5,8-9,16-17H2,1-2H3/t18-/m0/s1
InChIKeyAMQCQUAEQZZMDE-SFHVURJKSA-N
MW468.62 g/mol
LogP5.29
Rot. Bonds9

About N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide

N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide (PubChem CID 68951530) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
PubChem CID68951530
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
SMILESCc1nnc(-c2ccc(S(=O)(=O)Nc3ccccc3CN[C@@H](C)CC3CCCCC3)cc2)o1
InChIInChI=1S/C25H32N4O3S/c1-18(16-20-8-4-3-5-9-20)26-17-22-10-6-7-11-24(22)29-33(30,31)23-14-12-21(13-15-23)25-28-27-19(2)32-25/h6-7,10-15,18,20,26,29H,3-5,8-9,16-17H2,1-2H3/t18-/m0/s1
InChIKeyAMQCQUAEQZZMDE-SFHVURJKSA-N
XLogP5.29
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide?
The IUPAC name of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide (CID 68951530) is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide is Cc1nnc(-c2ccc(S(=O)(=O)Nc3ccccc3CN[C@@H](C)CC3CCCCC3)cc2)o1.
What is the InChIKey of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide?
The InChIKey is AMQCQUAEQZZMDE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-18(16-20-8-4-3-5-9-20)26-17-22-10-6-7-11-24(22)29-33(30,31)23-14-12-21(13-15-23)25-28-27-19(2)32-25/h6-7,10-15,18,20,26,29H,3-5,8-9,16-17H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide?
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide has a molecular weight of 468.62 g/mol, XLogP of 5.29, 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-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 68951530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).