4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide

C13H21N3O4S2 — CID 119982801

IUPAC4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide
SMILESCC(CN)N(C)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C13H21N3O4S2/c1-10(9-14)16(2)22(19,20)13-7-5-12(6-8-13)21(17,18)15-11-3-4-11/h5-8,10-11,15H,3-4,9,14H2,1-2H3
InChIKeyPNLCVURGAULEEB-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.09
Rot. Bonds7

About 4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide

4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide (PubChem CID 119982801) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide
PubChem CID119982801
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC Name4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide
SMILESCC(CN)N(C)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C13H21N3O4S2/c1-10(9-14)16(2)22(19,20)13-7-5-12(6-8-13)21(17,18)15-11-3-4-11/h5-8,10-11,15H,3-4,9,14H2,1-2H3
InChIKeyPNLCVURGAULEEB-UHFFFAOYSA-N
XLogP0.09
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-aminopropan-2-yl)-4-cyclohexyl-N-methylbenzenesulfonamide;hydrochloride
CID 119982347
methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]benzoate
CID 119982539
4-N-(2-amino-1-cyclopropylethyl)-1-N-cyclopropylbenzene-1,4-disulfonamide
CID 119986909
4-N-(1-aminohexan-2-yl)-1-N-cyclopropylbenzene-1,4-disulfonamide
CID 119993234
N-(1-aminopropan-2-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 119982843
N-cyclopropyl-4-(2-methylpropyl)benzenesulfonamide
CID 19681069
1-N-cyclohexyl-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 859646
N-(1-aminopropan-2-yl)-4-cyano-N-methylbenzenesulfonamide;hydrochloride
CID 119982419
4-N-cyclopropyl-1-N-[2-(methylamino)propyl]benzene-1,4-disulfonamide
CID 120824790
N-[4-[1-aminopropan-2-yl(methyl)sulfamoyl]phenyl]propanamide;hydrochloride
CID 119982559
4-(aminomethyl)-N-(4-methylcyclohexyl)benzenesulfonamide
CID 16787126
4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide
CID 63561221

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide?
The IUPAC name of 4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide (CID 119982801) is 4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide is CC(CN)N(C)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide?
The InChIKey is PNLCVURGAULEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2/c1-10(9-14)16(2)22(19,20)13-7-5-12(6-8-13)21(17,18)15-11-3-4-11/h5-8,10-11,15H,3-4,9,14H2,1-2H3.
What are the key properties of 4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide?
4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide has a molecular weight of 347.46 g/mol, XLogP of 0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-aminopropan-2-yl)-1-N-cyclopropyl-4-N-methylbenzene-1,4-disulfonamide is sourced from PubChem (CID 119982801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).