N-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride

C14H23ClN2O3S — CID 3041770

IUPACN-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride
SMILESCCC(Cc1ccc(O)c(NS(C)(=O)=O)c1)NC1CC1.Cl
InChIInChI=1S/C14H22N2O3S.ClH/c1-3-11(15-12-5-6-12)8-10-4-7-14(17)13(9-10)16-20(2,18)19;/h4,7,9,11-12,15-17H,3,5-6,8H2,1-2H3;1H
InChIKeyICQTXCARLDQQAS-UHFFFAOYSA-N
MW334.87 g/mol
LogP2.26
Rot. Bonds7

About N-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride

N-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride (PubChem CID 3041770) has the molecular formula C14H23ClN2O3S and a molecular weight of 334.87 g/mol. Its IUPAC name is N-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride
PubChem CID3041770
Molecular FormulaC14H23ClN2O3S
Molecular Weight334.87 g/mol
Exact Mass334.11
IUPAC NameN-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride
SMILESCCC(Cc1ccc(O)c(NS(C)(=O)=O)c1)NC1CC1.Cl
InChIInChI=1S/C14H22N2O3S.ClH/c1-3-11(15-12-5-6-12)8-10-4-7-14(17)13(9-10)16-20(2,18)19;/h4,7,9,11-12,15-17H,3,5-6,8H2,1-2H3;1H
InChIKeyICQTXCARLDQQAS-UHFFFAOYSA-N
XLogP2.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride (CID 3041770) is N-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride is CCC(Cc1ccc(O)c(NS(C)(=O)=O)c1)NC1CC1.Cl.
What is the InChIKey of N-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride?
The InChIKey is ICQTXCARLDQQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S.ClH/c1-3-11(15-12-5-6-12)8-10-4-7-14(17)13(9-10)16-20(2,18)19;/h4,7,9,11-12,15-17H,3,5-6,8H2,1-2H3;1H.
What are the key properties of N-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride?
N-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride has a molecular weight of 334.87 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclopropylamino)butyl]-2-hydroxyphenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 3041770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).