N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide

C14H22Cl2N2O2S — CID 63886812

IUPACN-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl
InChIInChI=1S/C14H22Cl2N2O2S/c1-5-14(6-2,8-17)18-21(19,20)13-10(4)11(15)7-9(3)12(13)16/h7,18H,5-6,8,17H2,1-4H3
InChIKeyFPDGQZKIOSPBQA-UHFFFAOYSA-N
MW353.32 g/mol
LogP3.41
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide

N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide (PubChem CID 63886812) has the molecular formula C14H22Cl2N2O2S and a molecular weight of 353.32 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide
PubChem CID63886812
Molecular FormulaC14H22Cl2N2O2S
Molecular Weight353.32 g/mol
Exact Mass352.08
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl
InChIInChI=1S/C14H22Cl2N2O2S/c1-5-14(6-2,8-17)18-21(19,20)13-10(4)11(15)7-9(3)12(13)16/h7,18H,5-6,8,17H2,1-4H3
InChIKeyFPDGQZKIOSPBQA-UHFFFAOYSA-N
XLogP3.41
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide (CID 63886812) is N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide is CCC(CC)(CN)NS(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide?
The InChIKey is FPDGQZKIOSPBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2N2O2S/c1-5-14(6-2,8-17)18-21(19,20)13-10(4)11(15)7-9(3)12(13)16/h7,18H,5-6,8,17H2,1-4H3.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide?
N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide has a molecular weight of 353.32 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 63886812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).