4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine

C13H20BrNO2S — CID 64676423

IUPAC4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine
SMILESCCCNC(C)CCS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2S/c1-3-8-15-11(2)7-9-18(16,17)13-6-4-5-12(14)10-13/h4-6,10-11,15H,3,7-9H2,1-2H3
InChIKeyZMVYYLDSAWFXHB-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.00
Rot. Bonds7

About 4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine

4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine (PubChem CID 64676423) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine
PubChem CID64676423
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine
SMILESCCCNC(C)CCS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2S/c1-3-8-15-11(2)7-9-18(16,17)13-6-4-5-12(14)10-13/h4-6,10-11,15H,3,7-9H2,1-2H3
InChIKeyZMVYYLDSAWFXHB-UHFFFAOYSA-N
XLogP3.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine
CID 64673849
5-(benzenesulfonyl)-N-propylpentan-2-amine
CID 62916866
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
CID 64647460
3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 92510419
N-[2-(3-bromophenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64675828
5-(3,4-difluorophenyl)sulfonyl-N-propylpentan-2-amine
CID 64645664
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
3-bromo-N-(3-chlorobutyl)benzenesulfonamide
CID 65033049
1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
CID 118627455
(2R)-2-[(3-bromophenyl)sulfonylamino]-N-propylpropanamide
CID 8800873
3-bromo-N-hexylbenzenesulfonamide
CID 31481292
1-bromo-3-(3-fluoropropylsulfonyl)benzene
CID 84715101

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine?
The IUPAC name of 4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine (CID 64676423) is 4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine.
What is the SMILES notation for 4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine?
The canonical SMILES for 4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine is CCCNC(C)CCS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine?
The InChIKey is ZMVYYLDSAWFXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-3-8-15-11(2)7-9-18(16,17)13-6-4-5-12(14)10-13/h4-6,10-11,15H,3,7-9H2,1-2H3.
What are the key properties of 4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine?
4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine has a molecular weight of 334.28 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine is sourced from PubChem (CID 64676423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).