N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide

C22H30N2O4S — CID 125058379

IUPACN-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H30N2O4S/c1-16(17-7-9-18(10-8-17)22(2,3)4)23-21(25)15-24(5)29(26,27)20-13-11-19(28-6)12-14-20/h7-14,16H,15H2,1-6H3,(H,23,25)/t16-/m1/s1
InChIKeyQTBLRRBGOXPUPN-MRXNPFEDSA-N
MW418.56 g/mol
LogP3.49
Rot. Bonds7

About N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide

N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide (PubChem CID 125058379) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
PubChem CID125058379
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H30N2O4S/c1-16(17-7-9-18(10-8-17)22(2,3)4)23-21(25)15-24(5)29(26,27)20-13-11-19(28-6)12-14-20/h7-14,16H,15H2,1-6H3,(H,23,25)/t16-/m1/s1
InChIKeyQTBLRRBGOXPUPN-MRXNPFEDSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 133165854
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 125059760
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 26034287
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28546036
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 125078024
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 133265243
2-[ethylsulfonyl(methyl)amino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 133255493
2-[ethylsulfonyl(methyl)amino]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 100784769
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 28633736
N-[1-(4-methoxyphenyl)ethyl]-2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 43872231
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 9410067
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43891537

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide (CID 125058379) is N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide is COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide?
The InChIKey is QTBLRRBGOXPUPN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-16(17-7-9-18(10-8-17)22(2,3)4)23-21(25)15-24(5)29(26,27)20-13-11-19(28-6)12-14-20/h7-14,16H,15H2,1-6H3,(H,23,25)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide?
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide has a molecular weight of 418.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 125058379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).