4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine

C13H19ClFNO2S — CID 64674741

IUPAC4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine
SMILESCCCNC(C)CCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO2S/c1-3-7-16-10(2)6-8-19(17,18)11-4-5-13(15)12(14)9-11/h4-5,9-10,16H,3,6-8H2,1-2H3
InChIKeyNNGWIIRTBXHGFK-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.03
Rot. Bonds7

About 4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine

4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine (PubChem CID 64674741) has the molecular formula C13H19ClFNO2S and a molecular weight of 307.82 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine
PubChem CID64674741
Molecular FormulaC13H19ClFNO2S
Molecular Weight307.82 g/mol
Exact Mass307.08
IUPAC Name4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine
SMILESCCCNC(C)CCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO2S/c1-3-7-16-10(2)6-8-19(17,18)11-4-5-13(15)12(14)9-11/h4-5,9-10,16H,3,6-8H2,1-2H3
InChIKeyNNGWIIRTBXHGFK-UHFFFAOYSA-N
XLogP3.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine (CID 64674741) is 4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine is CCCNC(C)CCS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine?
The InChIKey is NNGWIIRTBXHGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2S/c1-3-7-16-10(2)6-8-19(17,18)11-4-5-13(15)12(14)9-11/h4-5,9-10,16H,3,6-8H2,1-2H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine?
4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine has a molecular weight of 307.82 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)sulfonyl-N-propylbutan-2-amine is sourced from PubChem (CID 64674741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).