N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide

C17H21NO4S — CID 101203373

IUPACN-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
SMILESCOC(OC)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H21NO4S/c1-13-9-11-15(12-10-13)23(19,20)18-16(17(21-2)22-3)14-7-5-4-6-8-14/h4-12,16-18H,1-3H3/t16-/m0/s1
InChIKeyXRWIHEUSTPSLAA-INIZCTEOSA-N
MW335.43 g/mol
LogP2.63
Rot. Bonds7

About N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide

N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide (PubChem CID 101203373) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
PubChem CID101203373
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC NameN-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
SMILESCOC(OC)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H21NO4S/c1-13-9-11-15(12-10-13)23(19,20)18-16(17(21-2)22-3)14-7-5-4-6-8-14/h4-12,16-18H,1-3H3/t16-/m0/s1
InChIKeyXRWIHEUSTPSLAA-INIZCTEOSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
4-methyl-N-[(1R,2S)-2-methylsulfanyl-1,2-diphenylethyl]benzenesulfonamide
CID 10971332
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738229
(2R,3R)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 102085269
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
N-[(1R,2S)-1-methoxy-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 57408242
(2S,3R)-2-hydroxy-N,N-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 15364003

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide (CID 101203373) is N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide is COC(OC)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is XRWIHEUSTPSLAA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-13-9-11-15(12-10-13)23(19,20)18-16(17(21-2)22-3)14-7-5-4-6-8-14/h4-12,16-18H,1-3H3/t16-/m0/s1.
What are the key properties of N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide?
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 335.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101203373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).