1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide

C12H19N3O4S2 — CID 119962220

IUPAC1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide
SMILESNCCCNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C12H19N3O4S2/c13-8-1-9-14-20(16,17)11-4-6-12(7-5-11)21(18,19)15-10-2-3-10/h4-7,10,14-15H,1-3,8-9,13H2
InChIKeyXXSGCRBQLDHSNM-UHFFFAOYSA-N
MW333.44 g/mol
LogP-0.25
Rot. Bonds8

About 1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide

1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide (PubChem CID 119962220) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide
PubChem CID119962220
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide
SMILESNCCCNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C12H19N3O4S2/c13-8-1-9-14-20(16,17)11-4-6-12(7-5-11)21(18,19)15-10-2-3-10/h4-7,10,14-15H,1-3,8-9,13H2
InChIKeyXXSGCRBQLDHSNM-UHFFFAOYSA-N
XLogP-0.25
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.25
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

4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride
CID 119964978
4-N-cyclopropyl-1-N-(3-phenylpropyl)benzene-1,4-disulfonamide
CID 134060499
N-(3-aminopropyl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119404968
N-(3-aminopropyl)-4-ethylbenzenesulfonamide
CID 28754062
4-N-cyclopropyl-1-N-[2-(2-methoxyethylamino)ethyl]benzene-1,4-disulfonamide
CID 120717416
N-(3-aminopropyl)-4-propylbenzenesulfonamide
CID 43605819
4-N-cyclopropyl-1-N-[2-(methylamino)propyl]benzene-1,4-disulfonamide
CID 120824790
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
N-(3-aminopropyl)-3-(cyclopropylsulfamoyl)benzamide
CID 119405427
4-(2-aminoethyl)-N-cyclohexylbenzenesulfonamide
CID 16643216
4-(aminomethyl)-N-(4-methylcyclohexyl)benzenesulfonamide
CID 16787126
4-(3-aminopropyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114552052

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide (CID 119962220) is 1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide is NCCCNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide?
The InChIKey is XXSGCRBQLDHSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c13-8-1-9-14-20(16,17)11-4-6-12(7-5-11)21(18,19)15-10-2-3-10/h4-7,10,14-15H,1-3,8-9,13H2.
What are the key properties of 1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide?
1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide has a molecular weight of 333.44 g/mol, XLogP of -0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide is sourced from PubChem (CID 119962220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).