2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C22H28N2O3S2 — CID 125078046

IUPAC2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C22H28N2O3S2/c1-16(18-9-8-17-6-4-5-7-19(17)14-18)23-22(25)15-24(2)29(26,27)21-12-10-20(28-3)11-13-21/h8-14,16H,4-7,15H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyBSCSMIMHPYDCHN-MRXNPFEDSA-N
MW432.61 g/mol
LogP3.79
Rot. Bonds7

About 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 125078046) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
PubChem CID125078046
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC Name2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C22H28N2O3S2/c1-16(18-9-8-17-6-4-5-7-19(17)14-18)23-22(25)15-24(2)29(26,27)21-12-10-20(28-3)11-13-21/h8-14,16H,4-7,15H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyBSCSMIMHPYDCHN-MRXNPFEDSA-N
XLogP3.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 125078024
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188189
2-[benzenesulfonyl(methyl)amino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133186045
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 100503817
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 125053043
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 133186047
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125059439
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125059441
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188084
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 133188780
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 9410067
2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9396258

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The IUPAC name of 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 125078046) is 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is CSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1.
What is the InChIKey of 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The InChIKey is BSCSMIMHPYDCHN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-16(18-9-8-17-6-4-5-7-19(17)14-18)23-22(25)15-24(2)29(26,27)21-12-10-20(28-3)11-13-21/h8-14,16H,4-7,15H2,1-3H3,(H,23,25)/t16-/m1/s1.
What are the key properties of 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 432.61 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 125078046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).