3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride

C22H33ClN4O2S — CID 139391330

IUPAC3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1.Cl
InChIInChI=1S/C22H32N4O2S.ClH/c1-23-14-15-25-29(27,28)20-12-13-21(26-19-10-6-3-7-11-19)22(16-20)24-17-18-8-4-2-5-9-18;/h2,4-5,8-9,12-13,16,19,23-26H,3,6-7,10-11,14-15,17H2,1H3;1H
InChIKeyFMGBOTJBBFJBEN-UHFFFAOYSA-N
MW453.05 g/mol
LogP3.96
Rot. Bonds10

About 3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride

3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride (PubChem CID 139391330) has the molecular formula C22H33ClN4O2S and a molecular weight of 453.05 g/mol. Its IUPAC name is 3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
PubChem CID139391330
Molecular FormulaC22H33ClN4O2S
Molecular Weight453.05 g/mol
Exact Mass452.20
IUPAC Name3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1.Cl
InChIInChI=1S/C22H32N4O2S.ClH/c1-23-14-15-25-29(27,28)20-12-13-21(26-19-10-6-3-7-11-19)22(16-20)24-17-18-8-4-2-5-9-18;/h2,4-5,8-9,12-13,16,19,23-26H,3,6-7,10-11,14-15,17H2,1H3;1H
InChIKeyFMGBOTJBBFJBEN-UHFFFAOYSA-N
XLogP3.96
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.05
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride (CID 139391330) is 3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride is CNCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1.Cl.
What is the InChIKey of 3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is FMGBOTJBBFJBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S.ClH/c1-23-14-15-25-29(27,28)20-12-13-21(26-19-10-6-3-7-11-19)22(16-20)24-17-18-8-4-2-5-9-18;/h2,4-5,8-9,12-13,16,19,23-26H,3,6-7,10-11,14-15,17H2,1H3;1H.
What are the key properties of 3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride?
3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 453.05 g/mol, XLogP of 3.96, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 139391330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).