1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine

C14H22BrNO2S2 — CID 66143702

IUPAC1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCNC(CCS(C)(=O)=O)CSc1ccccc1Br
InChIInChI=1S/C14H22BrNO2S2/c1-3-9-16-12(8-10-20(2,17)18)11-19-14-7-5-4-6-13(14)15/h4-7,12,16H,3,8-11H2,1-2H3
InChIKeyDQWHTNDBZCYEBU-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.34
Rot. Bonds9

About 1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine

1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine (PubChem CID 66143702) has the molecular formula C14H22BrNO2S2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine
PubChem CID66143702
Molecular FormulaC14H22BrNO2S2
Molecular Weight380.37 g/mol
Exact Mass379.03
IUPAC Name1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCNC(CCS(C)(=O)=O)CSc1ccccc1Br
InChIInChI=1S/C14H22BrNO2S2/c1-3-9-16-12(8-10-20(2,17)18)11-19-14-7-5-4-6-13(14)15/h4-7,12,16H,3,8-11H2,1-2H3
InChIKeyDQWHTNDBZCYEBU-UHFFFAOYSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)sulfanyl-N-propylhex-5-en-2-amine
CID 66142536
1-(2-bromophenyl)sulfanyl-N-propyl-4-thiophen-3-ylbutan-2-amine
CID 66145067
1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol
CID 66145610
1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine
CID 66143092
1-(2-bromophenyl)sulfanyl-4-methyl-N-propylpent-4-en-2-amine
CID 79186666
N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine
CID 64614752
4-methylsulfonyl-1-propan-2-ylsulfanyl-N-propylbutan-2-amine
CID 65131331
1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 55093898
1-(2-bromophenyl)sulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine
CID 66144092
1-(2-bromophenyl)sulfanyl-3-methyl-N-propylpentan-2-amine
CID 79445979
1-(3-chlorophenyl)sulfanyl-5-methylsulfonyl-N-propylpentan-2-amine
CID 66147486
1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 114982999

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine?
The IUPAC name of 1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine (CID 66143702) is 1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine is CCCNC(CCS(C)(=O)=O)CSc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine?
The InChIKey is DQWHTNDBZCYEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S2/c1-3-9-16-12(8-10-20(2,17)18)11-19-14-7-5-4-6-13(14)15/h4-7,12,16H,3,8-11H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine?
1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine has a molecular weight of 380.37 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine is sourced from PubChem (CID 66143702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).