3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine

C13H20BrNO2S — CID 64673849

IUPAC3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2S/c1-4-8-15-10(2)11(3)18(16,17)13-7-5-6-12(14)9-13/h5-7,9-11,15H,4,8H2,1-3H3
InChIKeyZJMXCKURCYCTQP-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.00
Rot. Bonds6

About 3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine

3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine (PubChem CID 64673849) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine
PubChem CID64673849
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2S/c1-4-8-15-10(2)11(3)18(16,17)13-7-5-6-12(14)9-13/h5-7,9-11,15H,4,8H2,1-3H3
InChIKeyZJMXCKURCYCTQP-UHFFFAOYSA-N
XLogP3.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine
CID 64676423
2-(3-bromophenyl)sulfonylpentan-3-amine
CID 64674046
3-(4-propan-2-ylphenyl)sulfonyl-N-propylbutan-2-amine
CID 64638782
1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
CID 118627455
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
CID 64647458
(2R)-2-[(3-bromophenyl)sulfonylamino]-N-propylpropanamide
CID 8800873
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 92510419
2-(3-bromophenyl)sulfonylbutanenitrile
CID 62803557
1-bromo-3-(difluoromethylsulfonyl)benzene
CID 102538433
3-bromo-N-hexylbenzenesulfonamide
CID 31481292
N-methyl-3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506750

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine?
The IUPAC name of 3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine (CID 64673849) is 3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine.
What is the SMILES notation for 3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine?
The canonical SMILES for 3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine is CCCNC(C)C(C)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine?
The InChIKey is ZJMXCKURCYCTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-4-8-15-10(2)11(3)18(16,17)13-7-5-6-12(14)9-13/h5-7,9-11,15H,4,8H2,1-3H3.
What are the key properties of 3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine?
3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine has a molecular weight of 334.28 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine is sourced from PubChem (CID 64673849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).