N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide

C22H25NO4S — CID 101416823

IUPACN-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide
SMILESC=CC(COCc1ccccc1)CN(C#CCO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO4S/c1-3-20(17-27-18-21-8-5-4-6-9-21)16-23(14-7-15-24)28(25,26)22-12-10-19(2)11-13-22/h3-6,8-13,20,24H,1,15-18H2,2H3
InChIKeyXMYFOXONXPNDRM-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.96
Rot. Bonds9

About N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide

N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide (PubChem CID 101416823) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide
PubChem CID101416823
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC NameN-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide
SMILESC=CC(COCc1ccccc1)CN(C#CCO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO4S/c1-3-20(17-27-18-21-8-5-4-6-9-21)16-23(14-7-15-24)28(25,26)22-12-10-19(2)11-13-22/h3-6,8-13,20,24H,1,15-18H2,2H3
InChIKeyXMYFOXONXPNDRM-UHFFFAOYSA-N
XLogP2.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 101479028
4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]-N-[(1S)-1-phenylprop-2-enyl]benzenesulfonamide
CID 101056784
N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 16655816
(2S)-2-(phenylmethoxymethyl)but-3-en-1-ol
CID 124630520
4-methyl-N-(2-phenylethyl)-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide
CID 11223942
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 59991084
N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide
CID 101360454
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
[(2S)-2-ethenylhexoxy]methylbenzene
CID 50898080
N-benzyl-4-methyl-N-(1-phenylprop-2-enyl)benzenesulfonamide
CID 72966793
N-benzyl-4-methyl-N-pent-1-en-3-ylbenzenesulfonamide
CID 23726775

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide?
The IUPAC name of N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide (CID 101416823) is N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide.
What is the SMILES notation for N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide?
The canonical SMILES for N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide is C=CC(COCc1ccccc1)CN(C#CCO)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide?
The InChIKey is XMYFOXONXPNDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-20(17-27-18-21-8-5-4-6-9-21)16-23(14-7-15-24)28(25,26)22-12-10-19(2)11-13-22/h3-6,8-13,20,24H,1,15-18H2,2H3.
What are the key properties of N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide?
N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide has a molecular weight of 399.51 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide is sourced from PubChem (CID 101416823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).