4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride

C13H22ClN3O4S2 — CID 119964978

IUPAC4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride
SMILESCNCCCNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1.Cl
InChIInChI=1S/C13H21N3O4S2.ClH/c1-14-9-2-10-15-21(17,18)12-5-7-13(8-6-12)22(19,20)16-11-3-4-11;/h5-8,11,14-16H,2-4,9-10H2,1H3;1H
InChIKeyOZNCVMFLWFDWTE-UHFFFAOYSA-N
MW383.92 g/mol
LogP0.44
Rot. Bonds9

About 4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride

4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride (PubChem CID 119964978) has the molecular formula C13H22ClN3O4S2 and a molecular weight of 383.92 g/mol. Its IUPAC name is 4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride.

Molecular Properties

Compound Name4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride
PubChem CID119964978
Molecular FormulaC13H22ClN3O4S2
Molecular Weight383.92 g/mol
Exact Mass383.07
IUPAC Name4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride
SMILESCNCCCNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1.Cl
InChIInChI=1S/C13H21N3O4S2.ClH/c1-14-9-2-10-15-21(17,18)12-5-7-13(8-6-12)22(19,20)16-11-3-4-11;/h5-8,11,14-16H,2-4,9-10H2,1H3;1H
InChIKeyOZNCVMFLWFDWTE-UHFFFAOYSA-N
XLogP0.44
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide
CID 119962220
4-N-cyclopropyl-1-N-(3-phenylpropyl)benzene-1,4-disulfonamide
CID 134060499
4-N-cyclopropyl-1-N-[2-(methylamino)propyl]benzene-1,4-disulfonamide
CID 120824790
N-[3-(methylamino)propyl]-4-(2-methylpropyl)benzenesulfonamide;hydrochloride
CID 119965037
4-N-cyclopropyl-1-N-[2-(2-methoxyethylamino)ethyl]benzene-1,4-disulfonamide
CID 120717416
N-[3-(cyclopropylamino)propyl]-4-ethylbenzenesulfonamide
CID 43598649
N-[3-(methylamino)propyl]-4-(2-methylpropyl)benzenesulfonamide
CID 43605984
4-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964872
N-[4-[3-(methylamino)propylsulfamoyl]phenyl]acetamide
CID 43602837
N-[3-(methylamino)propyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide;hydrochloride
CID 119964630
N-[3-(methylamino)propyl]naphthalene-2-sulfonamide;hydrochloride
CID 119964824
4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide
CID 106084491

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride?
The IUPAC name of 4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride (CID 119964978) is 4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride.
What is the SMILES notation for 4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride?
The canonical SMILES for 4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride is CNCCCNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1.Cl.
What is the InChIKey of 4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride?
The InChIKey is OZNCVMFLWFDWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2.ClH/c1-14-9-2-10-15-21(17,18)12-5-7-13(8-6-12)22(19,20)16-11-3-4-11;/h5-8,11,14-16H,2-4,9-10H2,1H3;1H.
What are the key properties of 4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride?
4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride has a molecular weight of 383.92 g/mol, XLogP of 0.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride is sourced from PubChem (CID 119964978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).