1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine

C12H20BrNO2S2 — CID 115848849

IUPAC1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1sccc1Br)C(C)S(C)(=O)=O
InChIInChI=1S/C12H20BrNO2S2/c1-4-6-14-11(9(2)18(3,15)16)8-12-10(13)5-7-17-12/h5,7,9,11,14H,4,6,8H2,1-3H3
InChIKeyXGWUGHKKXXDTTL-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.85
Rot. Bonds7

About 1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine

1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine (PubChem CID 115848849) has the molecular formula C12H20BrNO2S2 and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine
PubChem CID115848849
Molecular FormulaC12H20BrNO2S2
Molecular Weight354.34 g/mol
Exact Mass353.01
IUPAC Name1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1sccc1Br)C(C)S(C)(=O)=O
InChIInChI=1S/C12H20BrNO2S2/c1-4-6-14-11(9(2)18(3,15)16)8-12-10(13)5-7-17-12/h5,7,9,11,14H,4,6,8H2,1-3H3
InChIKeyXGWUGHKKXXDTTL-UHFFFAOYSA-N
XLogP2.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-bromothiophen-2-yl)-4-methyl-N-propylpentan-2-amine
CID 64720763
N-[2-(3-bromothiophen-2-yl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414681
1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 104519960
N-[2-(3-bromothiophen-2-yl)-1-thiophen-2-ylethyl]propan-1-amine
CID 62608324
3-(3-bromothiophen-2-yl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 79088293
N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 79522485
N-[2-(3-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethyl]propan-1-amine
CID 65424583
1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine
CID 115849149
1-(5-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 115816951
N-[2-(3-bromothiophen-2-yl)-1-thiophen-3-ylethyl]propan-1-amine
CID 62602066
N-[2-(3-bromothiophen-2-yl)-1-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 63412597
N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine
CID 115849084

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine (CID 115848849) is 1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine is CCCNC(Cc1sccc1Br)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine?
The InChIKey is XGWUGHKKXXDTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO2S2/c1-4-6-14-11(9(2)18(3,15)16)8-12-10(13)5-7-17-12/h5,7,9,11,14H,4,6,8H2,1-3H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine?
1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine has a molecular weight of 354.34 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine is sourced from PubChem (CID 115848849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).