N-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride

C23H37Cl2N3O2S — CID 139937731

IUPACN-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride
SMILESCl.Cl.NC(CCNCCCCNS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1
InChIInChI=1S/C23H35N3O2S.2ClH/c24-23(20-9-2-1-3-10-20)14-17-25-15-6-7-16-26-29(27,28)22-13-12-19-8-4-5-11-21(19)18-22;;/h4-5,8,11-13,18,20,23,25-26H,1-3,6-7,9-10,14-17,24H2;2*1H
InChIKeyNBYCBENBRAJGQU-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.63
Rot. Bonds11

About N-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride

N-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride (PubChem CID 139937731) has the molecular formula C23H37Cl2N3O2S and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride
PubChem CID139937731
Molecular FormulaC23H37Cl2N3O2S
Molecular Weight490.54 g/mol
Exact Mass489.20
IUPAC NameN-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride
SMILESCl.Cl.NC(CCNCCCCNS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1
InChIInChI=1S/C23H35N3O2S.2ClH/c24-23(20-9-2-1-3-10-20)14-17-25-15-6-7-16-26-29(27,28)22-13-12-19-8-4-5-11-21(19)18-22;;/h4-5,8,11-13,18,20,23,25-26H,1-3,6-7,9-10,14-17,24H2;2*1H
InChIKeyNBYCBENBRAJGQU-UHFFFAOYSA-N
XLogP4.63
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride?
The IUPAC name of N-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride (CID 139937731) is N-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride?
The canonical SMILES for N-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride is Cl.Cl.NC(CCNCCCCNS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1.
What is the InChIKey of N-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride?
The InChIKey is NBYCBENBRAJGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2S.2ClH/c24-23(20-9-2-1-3-10-20)14-17-25-15-6-7-16-26-29(27,28)22-13-12-19-8-4-5-11-21(19)18-22;;/h4-5,8,11-13,18,20,23,25-26H,1-3,6-7,9-10,14-17,24H2;2*1H.
What are the key properties of N-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride?
N-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride has a molecular weight of 490.54 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-amino-3-cyclohexylpropyl)amino]butyl]naphthalene-2-sulfonamide;dihydrochloride is sourced from PubChem (CID 139937731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).