3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide

C13H20Cl2N2O2S — CID 106053720

IUPAC3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1Cl
InChIInChI=1S/C13H20Cl2N2O2S/c1-4-8(2)9(3)17-20(18,19)12-6-11(14)5-10(7-16)13(12)15/h5-6,8-9,17H,4,7,16H2,1-3H3
InChIKeyHMSKNHKVXJXFQU-UHFFFAOYSA-N
MW339.29 g/mol
LogP3.16
Rot. Bonds6

About 3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide

3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide (PubChem CID 106053720) has the molecular formula C13H20Cl2N2O2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide
PubChem CID106053720
Molecular FormulaC13H20Cl2N2O2S
Molecular Weight339.29 g/mol
Exact Mass338.06
IUPAC Name3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1Cl
InChIInChI=1S/C13H20Cl2N2O2S/c1-4-8(2)9(3)17-20(18,19)12-6-11(14)5-10(7-16)13(12)15/h5-6,8-9,17H,4,7,16H2,1-3H3
InChIKeyHMSKNHKVXJXFQU-UHFFFAOYSA-N
XLogP3.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-5-chloro-2-methoxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053865
3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 106054214
3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053877
3-(aminomethyl)-2,5-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106218611
3-(aminomethyl)-2,5-dichloro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051329
3-(aminomethyl)-2,5-dichloro-N-(1-thiophen-3-ylethyl)benzenesulfonamide
CID 106056522
3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 106046589
3-(aminomethyl)-2,5-dichloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 106071897
3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053770
3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide
CID 106092698
4-chloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 87610028
5-amino-2-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 54949598

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide (CID 106053720) is 3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide is CCC(C)C(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1Cl.
What is the InChIKey of 3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is HMSKNHKVXJXFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O2S/c1-4-8(2)9(3)17-20(18,19)12-6-11(14)5-10(7-16)13(12)15/h5-6,8-9,17H,4,7,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide?
3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 339.29 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106053720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).