N-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine

C17H28N2O2S — CID 57428685

IUPACN-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine
SMILESCC(C)CN(Cc1ccccc1S(C)(=O)=O)C1CCNCC1
InChIInChI=1S/C17H28N2O2S/c1-14(2)12-19(16-8-10-18-11-9-16)13-15-6-4-5-7-17(15)22(3,20)21/h4-7,14,16,18H,8-13H2,1-3H3
InChIKeyNBTQURHXRTTZJK-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.30
Rot. Bonds6

About N-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine

N-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine (PubChem CID 57428685) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine
PubChem CID57428685
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC NameN-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine
SMILESCC(C)CN(Cc1ccccc1S(C)(=O)=O)C1CCNCC1
InChIInChI=1S/C17H28N2O2S/c1-14(2)12-19(16-8-10-18-11-9-16)13-15-6-4-5-7-17(15)22(3,20)21/h4-7,14,16,18H,8-13H2,1-3H3
InChIKeyNBTQURHXRTTZJK-UHFFFAOYSA-N
XLogP2.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2164U90
CID 9841699
1-[1-(4-Benzenesulfonyl-phenyl)-ethyl]-piperazine
CID 44312081
1-(2-(2-(Methylsulfonyl)phenyl)-1-phenylethyl)piperazine
CID 44414684
N-(2-Methylsulfanyl-benzyl)-N-(S)-pyrrolidin-3-yl-methanesulfonamide
CID 44578317
N-(1-benzylpiperidin-4-yl)methanesulfonamide
CID 669036
N-((4-fluoro-1-(4-(methylsulfonyl) benzyl)piperidin-4-yl)methyl)-trans-2-phenylcyclopropylamine
CID 130453535
1-(1-Ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
CID 23723173
N-benzyl-2-phenylsulfonylethanamine
CID 13655082
Benzo(b)thiophene, 2-chloro-3-(1-piperazinyl)-, 1,1-dioxide
CID 38339
2-Chloro-3-(piperazin-1-yl)-1H-1-benzothiophene-1,1-dione--hydrogen chloride (1/1)
CID 38341
Benzo(b)thiophene, 2-chloro-3-((5-(diethylamino)-2-pentyl)amino)-, 1,1-dioxide
CID 43973
Benzo(b)thiophene, 2-chloro-3-(2-(4-piperidyl)ethylamino)-, 1,1-dioxide
CID 48026

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine?
The IUPAC name of N-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine (CID 57428685) is N-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine.
What is the SMILES notation for N-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine?
The canonical SMILES for N-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine is CC(C)CN(Cc1ccccc1S(C)(=O)=O)C1CCNCC1.
What is the InChIKey of N-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine?
The InChIKey is NBTQURHXRTTZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-14(2)12-19(16-8-10-18-11-9-16)13-15-6-4-5-7-17(15)22(3,20)21/h4-7,14,16,18H,8-13H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine?
N-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine has a molecular weight of 324.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 57428685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).