N-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine

C15H24ClNO2S — CID 79438198

IUPACN-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine
SMILESCC(C)(C)NCC(CCS(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H24ClNO2S/c1-15(2,3)17-11-13(9-10-20(4,18)19)12-5-7-14(16)8-6-12/h5-8,13,17H,9-11H2,1-4H3
InChIKeyULSKOBHDSYWUPS-UHFFFAOYSA-N
MW317.88 g/mol
LogP3.25
Rot. Bonds6

About N-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine

N-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine (PubChem CID 79438198) has the molecular formula C15H24ClNO2S and a molecular weight of 317.88 g/mol. Its IUPAC name is N-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine
PubChem CID79438198
Molecular FormulaC15H24ClNO2S
Molecular Weight317.88 g/mol
Exact Mass317.12
IUPAC NameN-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine
SMILESCC(C)(C)NCC(CCS(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H24ClNO2S/c1-15(2,3)17-11-13(9-10-20(4,18)19)12-5-7-14(16)8-6-12/h5-8,13,17H,9-11H2,1-4H3
InChIKeyULSKOBHDSYWUPS-UHFFFAOYSA-N
XLogP3.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.88
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butylsulfonyl-2-(4-chlorophenyl)-N-ethylbutan-1-amine
CID 106730140
1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene
CID 79435063
2-(4-chlorophenyl)-N-methyl-4-propan-2-ylsulfonylbutan-1-amine
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(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)ethanol
CID 39247269
N-[2-(4-chlorophenyl)-3-(furan-2-yl)propyl]-2-methylpropan-2-amine
CID 79437864
N-tert-butyl-3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-amine
CID 83138361
2-(4-fluorophenyl)-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine
CID 79437459
N-[2-(4-chlorophenyl)-4-propylsulfonylbutyl]cyclopropanamine
CID 106730168
N-[2-(4-chlorophenyl)-3-(5-methyloxolan-2-yl)propyl]-2-methylpropan-2-amine
CID 103138828
1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine
CID 66143966
2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine
CID 62514170
N-[2-(4-chlorophenyl)-2-pentan-2-yloxyethyl]-2-methylpropan-2-amine
CID 102984751

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of N-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine (CID 79438198) is N-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for N-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine is CC(C)(C)NCC(CCS(C)(=O)=O)c1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine?
The InChIKey is ULSKOBHDSYWUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2S/c1-15(2,3)17-11-13(9-10-20(4,18)19)12-5-7-14(16)8-6-12/h5-8,13,17H,9-11H2,1-4H3.
What are the key properties of N-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine?
N-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine has a molecular weight of 317.88 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 79438198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).