N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide

C21H28N2O4S2 — CID 100768470

IUPACN-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
SMILESCC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1)c1ccc(OC)c(C)c1
InChIInChI=1S/C21H28N2O4S2/c1-6-19(16-7-12-20(27-4)15(2)13-16)22-21(24)14-23(3)29(25,26)18-10-8-17(28-5)9-11-18/h7-13,19H,6,14H2,1-5H3,(H,22,24)/t19-/m0/s1
InChIKeyRVZROYVPBYGRKI-IBGZPJMESA-N
MW436.60 g/mol
LogP3.61
Rot. Bonds9

About N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide

N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide (PubChem CID 100768470) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
PubChem CID100768470
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC NameN-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
SMILESCC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1)c1ccc(OC)c(C)c1
InChIInChI=1S/C21H28N2O4S2/c1-6-19(16-7-12-20(27-4)15(2)13-16)22-21(24)14-23(3)29(25,26)18-10-8-17(28-5)9-11-18/h7-13,19H,6,14H2,1-5H3,(H,22,24)/t19-/m0/s1
InChIKeyRVZROYVPBYGRKI-IBGZPJMESA-N
XLogP3.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)anilino]-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133185850
N-[1-(3,4-dimethoxyphenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43898957
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 133184398
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 133251991
N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 28955234
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133210176
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 100650715
2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133262289
N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 100592644
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 92512484
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 125057942
N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 100754383

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide (CID 100768470) is N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide is CC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1)c1ccc(OC)c(C)c1.
What is the InChIKey of N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The InChIKey is RVZROYVPBYGRKI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-6-19(16-7-12-20(27-4)15(2)13-16)22-21(24)14-23(3)29(25,26)18-10-8-17(28-5)9-11-18/h7-13,19H,6,14H2,1-5H3,(H,22,24)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide has a molecular weight of 436.60 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 100768470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).