tert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate

C19H31N3O4S — CID 98775825

IUPACtert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate
SMILESCc1ccc(S(=O)(=O)N2CCN(C)C[C@H]2CNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C19H31N3O4S/c1-14-7-8-17(15(2)11-14)27(24,25)22-10-9-21(6)13-16(22)12-20-18(23)26-19(3,4)5/h7-8,11,16H,9-10,12-13H2,1-6H3,(H,20,23)/t16-/m1/s1
InChIKeyZDVYKUAWQXPUNH-MRXNPFEDSA-N
MW397.54 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate

tert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate (PubChem CID 98775825) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate
PubChem CID98775825
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Nametert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate
SMILESCc1ccc(S(=O)(=O)N2CCN(C)C[C@H]2CNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C19H31N3O4S/c1-14-7-8-17(15(2)11-14)27(24,25)22-10-9-21(6)13-16(22)12-20-18(23)26-19(3,4)5/h7-8,11,16H,9-10,12-13H2,1-6H3,(H,20,23)/t16-/m1/s1
InChIKeyZDVYKUAWQXPUNH-MRXNPFEDSA-N
XLogP2.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 97174304
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N-[(1-acetylpiperidin-4-yl)methyl]-2,4-dimethylbenzenesulfonamide
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1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
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CID 102326560
tert-butyl N-[[1-[2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-yl]methyl]carbamate
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tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
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N-[[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
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2-(2-chloroethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine
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[4-methyl-1-(2-methylphenyl)sulfonylpiperazin-2-yl]methanamine
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tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate
CID 91578087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate (CID 98775825) is tert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate is Cc1ccc(S(=O)(=O)N2CCN(C)C[C@H]2CNC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate?
The InChIKey is ZDVYKUAWQXPUNH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-14-7-8-17(15(2)11-14)27(24,25)22-10-9-21(6)13-16(22)12-20-18(23)26-19(3,4)5/h7-8,11,16H,9-10,12-13H2,1-6H3,(H,20,23)/t16-/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate?
tert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate has a molecular weight of 397.54 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methyl]carbamate is sourced from PubChem (CID 98775825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).