3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine

C16H26BrNO2S — CID 64646850

IUPAC3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine
SMILESCCCNC(CCC)C(CC)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H26BrNO2S/c1-4-7-15(18-12-5-2)16(6-3)21(19,20)14-10-8-13(17)9-11-14/h8-11,15-16,18H,4-7,12H2,1-3H3
InChIKeyWCASDLPWVTZTQU-UHFFFAOYSA-N
MW376.36 g/mol
LogP4.17
Rot. Bonds9

About 3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine

3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine (PubChem CID 64646850) has the molecular formula C16H26BrNO2S and a molecular weight of 376.36 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine
PubChem CID64646850
Molecular FormulaC16H26BrNO2S
Molecular Weight376.36 g/mol
Exact Mass375.09
IUPAC Name3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine
SMILESCCCNC(CCC)C(CC)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H26BrNO2S/c1-4-7-15(18-12-5-2)16(6-3)21(19,20)14-10-8-13(17)9-11-14/h8-11,15-16,18H,4-7,12H2,1-3H3
InChIKeyWCASDLPWVTZTQU-UHFFFAOYSA-N
XLogP4.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine (CID 64646850) is 3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine is CCCNC(CCC)C(CC)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine?
The InChIKey is WCASDLPWVTZTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2S/c1-4-7-15(18-12-5-2)16(6-3)21(19,20)14-10-8-13(17)9-11-14/h8-11,15-16,18H,4-7,12H2,1-3H3.
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine?
3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine has a molecular weight of 376.36 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine is sourced from PubChem (CID 64646850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).