4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide

C26H27N2O3S+ — CID 6969563

IUPAC4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2[C@@H](C#Cc2ccccc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C26H26N2O3S/c1-21-11-14-23(15-12-21)32(29,30)27-25-10-6-5-9-24(25)26(28-17-19-31-20-18-28)16-13-22-7-3-2-4-8-22/h2-12,14-15,26-27H,17-20H2,1H3/p+1/t26-/m1/s1
InChIKeyQBTFFVZEKPTZAR-AREMUKBSSA-O
MW447.58 g/mol
LogP2.80
Rot. Bonds5

About 4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide

4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide (PubChem CID 6969563) has the molecular formula C26H27N2O3S+ and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide
PubChem CID6969563
Molecular FormulaC26H27N2O3S+
Molecular Weight447.58 g/mol
Exact Mass447.17
IUPAC Name4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2[C@@H](C#Cc2ccccc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C26H26N2O3S/c1-21-11-14-23(15-12-21)32(29,30)27-25-10-6-5-9-24(25)26(28-17-19-31-20-18-28)16-13-22-7-3-2-4-8-22/h2-12,14-15,26-27H,17-20H2,1H3/p+1/t26-/m1/s1
InChIKeyQBTFFVZEKPTZAR-AREMUKBSSA-O
XLogP2.80
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 172728368
4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide
CID 11115205
N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 166437309
N-[2-(3-cyclopropyl-1-hydroxyprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 71501621
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
N-[2-[(E)-1-hydroxy-3-phenylprop-2-enyl]phenyl]-4-methylbenzenesulfonamide
CID 102344906
4-(5-phenylpent-1-en-4-yn-3-yl)morpholin-4-ium
CID 3507481
N-[2-(1,3-dioxolan-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370766
N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide
CID 141489784
N-(5-fluoro-2-morpholin-4-ylphenyl)-4-methylbenzenesulfonamide
CID 113092748
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide
CID 7498204
3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 175468998

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide (CID 6969563) is 4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2[C@@H](C#Cc2ccccc2)[NH+]2CCOCC2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide?
The InChIKey is QBTFFVZEKPTZAR-AREMUKBSSA-O. The full InChI is InChI=1S/C26H26N2O3S/c1-21-11-14-23(15-12-21)32(29,30)27-25-10-6-5-9-24(25)26(28-17-19-31-20-18-28)16-13-22-7-3-2-4-8-22/h2-12,14-15,26-27H,17-20H2,1H3/p+1/t26-/m1/s1.
What are the key properties of 4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide?
4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide has a molecular weight of 447.58 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6969563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).