1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride

C13H22ClN3O4S2 — CID 120711256

IUPAC1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccccc1S(=O)(=O)NC(CN)C1CC1.Cl
InChIInChI=1S/C13H21N3O4S2.ClH/c1-16(2)22(19,20)13-6-4-3-5-12(13)21(17,18)15-11(9-14)10-7-8-10;/h3-6,10-11,15H,7-9,14H2,1-2H3;1H
InChIKeyCOFQCUOABUDNCB-UHFFFAOYSA-N
MW383.92 g/mol
LogP0.37
Rot. Bonds7

About 1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride

1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride (PubChem CID 120711256) has the molecular formula C13H22ClN3O4S2 and a molecular weight of 383.92 g/mol. Its IUPAC name is 1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride.

Molecular Properties

Compound Name1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride
PubChem CID120711256
Molecular FormulaC13H22ClN3O4S2
Molecular Weight383.92 g/mol
Exact Mass383.07
IUPAC Name1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccccc1S(=O)(=O)NC(CN)C1CC1.Cl
InChIInChI=1S/C13H21N3O4S2.ClH/c1-16(2)22(19,20)13-6-4-3-5-12(13)21(17,18)15-11(9-14)10-7-8-10;/h3-6,10-11,15H,7-9,14H2,1-2H3;1H
InChIKeyCOFQCUOABUDNCB-UHFFFAOYSA-N
XLogP0.37
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride?
The IUPAC name of 1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride (CID 120711256) is 1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride.
What is the SMILES notation for 1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride?
The canonical SMILES for 1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride is CN(C)S(=O)(=O)c1ccccc1S(=O)(=O)NC(CN)C1CC1.Cl.
What is the InChIKey of 1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride?
The InChIKey is COFQCUOABUDNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2.ClH/c1-16(2)22(19,20)13-6-4-3-5-12(13)21(17,18)15-11(9-14)10-7-8-10;/h3-6,10-11,15H,7-9,14H2,1-2H3;1H.
What are the key properties of 1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride?
1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride has a molecular weight of 383.92 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-amino-1-cyclopropylethyl)-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride is sourced from PubChem (CID 120711256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).