N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine

C15H25NO2S2 — CID 64628354

IUPACN-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine
SMILESCCCC(NC)C(CC)Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H25NO2S2/c1-5-7-14(16-3)15(6-2)19-12-8-10-13(11-9-12)20(4,17)18/h8-11,14-16H,5-7H2,1-4H3
InChIKeyHPKBCVUKIHFLOO-UHFFFAOYSA-N
MW315.50 g/mol
LogP3.35
Rot. Bonds8

About N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine

N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine (PubChem CID 64628354) has the molecular formula C15H25NO2S2 and a molecular weight of 315.50 g/mol. Its IUPAC name is N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine.

Molecular Properties

Compound NameN-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine
PubChem CID64628354
Molecular FormulaC15H25NO2S2
Molecular Weight315.50 g/mol
Exact Mass315.13
IUPAC NameN-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine
SMILESCCCC(NC)C(CC)Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H25NO2S2/c1-5-7-14(16-3)15(6-2)19-12-8-10-13(11-9-12)20(4,17)18/h8-11,14-16H,5-7H2,1-4H3
InChIKeyHPKBCVUKIHFLOO-UHFFFAOYSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylsulfonylphenyl)sulfanylpentan-1-amine
CID 63238314
2-(4-methylsulfonylphenyl)sulfanylbutanoic acid
CID 63238339
3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
CID 64929920
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
CID 64808217
N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide
CID 76988584
3-(4-methylsulfonylphenyl)sulfanylbutan-2-one
CID 62403648
N-(ethylcarbamoyl)-2-(4-methylsulfonylphenyl)sulfanylpropanamide
CID 56822525
3-(4-methylsulfonylphenyl)sulfanylbutanehydrazide
CID 63591345
N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine
CID 64627935
N-ethyl-1-(4-methylsulfonylphenyl)pentan-2-amine
CID 63198265
N-[(4-methylsulfonylphenyl)methyl]butan-2-amine
CID 61068227

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine?
The IUPAC name of N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine (CID 64628354) is N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine.
What is the SMILES notation for N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine?
The canonical SMILES for N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine is CCCC(NC)C(CC)Sc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine?
The InChIKey is HPKBCVUKIHFLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S2/c1-5-7-14(16-3)15(6-2)19-12-8-10-13(11-9-12)20(4,17)18/h8-11,14-16H,5-7H2,1-4H3.
What are the key properties of N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine?
N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine has a molecular weight of 315.50 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-methylsulfonylphenyl)sulfanylheptan-4-amine is sourced from PubChem (CID 64628354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).