2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride

C13H21ClN2O3S — CID 21420403

IUPAC2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc(S(=O)(=O)CCC)ccc1OCCC
InChIInChI=1S/C13H20N2O3S.ClH/c1-3-7-18-12-6-5-10(9-11(12)13(14)15)19(16,17)8-4-2;/h5-6,9H,3-4,7-8H2,1-2H3,(H3,14,15);1H
InChIKeyAHIMOHXTPNWNAI-UHFFFAOYSA-N
MW320.84 g/mol
LogP2.36
Rot. Bonds7

About 2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride

2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride (PubChem CID 21420403) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is 2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride
PubChem CID21420403
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC Name2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc(S(=O)(=O)CCC)ccc1OCCC
InChIInChI=1S/C13H20N2O3S.ClH/c1-3-7-18-12-6-5-10(9-11(12)13(14)15)19(16,17)8-4-2;/h5-6,9H,3-4,7-8H2,1-2H3,(H3,14,15);1H
InChIKeyAHIMOHXTPNWNAI-UHFFFAOYSA-N
XLogP2.36
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide
CID 21420428
5-(2-methylpropylsulfonyl)-2-propoxybenzamide
CID 21420407
4-methyl-2-propoxybenzenecarboximidamide;hydrochloride
CID 21250746
2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate
CID 143461911
4-methoxy-2-propoxybenzenecarboximidamide;hydrochloride
CID 21250754
5-bromo-2-butoxybenzenecarboximidamide
CID 114893278
5-chloro-2-(2-propoxyethoxy)benzenecarboximidamide
CID 63684928
5-methyl-2-octoxybenzenecarboximidamide
CID 107930759
5-[(4-methylpiperazin-1-yl)methyl]-2-propoxybenzenecarboximidamide
CID 58538397
3-methoxy-4-propoxybenzenecarboximidamide
CID 24709016
5-chloro-2-(2-ethoxyethoxy)benzenecarboximidamide
CID 62494463
2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide
CID 43275185

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride?
The IUPAC name of 2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride (CID 21420403) is 2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride.
What is the SMILES notation for 2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride?
The canonical SMILES for 2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cc(S(=O)(=O)CCC)ccc1OCCC.
What is the InChIKey of 2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride?
The InChIKey is AHIMOHXTPNWNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S.ClH/c1-3-7-18-12-6-5-10(9-11(12)13(14)15)19(16,17)8-4-2;/h5-6,9H,3-4,7-8H2,1-2H3,(H3,14,15);1H.
What are the key properties of 2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride?
2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride has a molecular weight of 320.84 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride is sourced from PubChem (CID 21420403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).