N-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride

C27H33ClN4O2S — CID 118724859

IUPACN-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(CCCNCCNc1cccc2ccccc12)NCCNc1cccc2ccccc12
InChIInChI=1S/C27H32N4O2S.ClH/c32-34(33,31-20-19-30-27-15-6-11-23-9-2-4-13-25(23)27)21-7-16-28-17-18-29-26-14-5-10-22-8-1-3-12-24(22)26;/h1-6,8-15,28-31H,7,16-21H2;1H
InChIKeyMYNCVRPODNJFKQ-UHFFFAOYSA-N
MW513.11 g/mol
LogP4.84
Rot. Bonds13

About N-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride

N-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride (PubChem CID 118724859) has the molecular formula C27H33ClN4O2S and a molecular weight of 513.11 g/mol. Its IUPAC name is N-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride
PubChem CID118724859
Molecular FormulaC27H33ClN4O2S
Molecular Weight513.11 g/mol
Exact Mass512.20
IUPAC NameN-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(CCCNCCNc1cccc2ccccc12)NCCNc1cccc2ccccc12
InChIInChI=1S/C27H32N4O2S.ClH/c32-34(33,31-20-19-30-27-15-6-11-23-9-2-4-13-25(23)27)21-7-16-28-17-18-29-26-14-5-10-22-8-1-3-12-24(22)26;/h1-6,8-15,28-31H,7,16-21H2;1H
InChIKeyMYNCVRPODNJFKQ-UHFFFAOYSA-N
XLogP4.84
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.11
LogP ≤ 54.84
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 N-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride?
The IUPAC name of N-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride (CID 118724859) is N-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride is Cl.O=S(=O)(CCCNCCNc1cccc2ccccc12)NCCNc1cccc2ccccc12.
What is the InChIKey of N-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride?
The InChIKey is MYNCVRPODNJFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S.ClH/c32-34(33,31-20-19-30-27-15-6-11-23-9-2-4-13-25(23)27)21-7-16-28-17-18-29-26-14-5-10-22-8-1-3-12-24(22)26;/h1-6,8-15,28-31H,7,16-21H2;1H.
What are the key properties of N-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride?
N-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride has a molecular weight of 513.11 g/mol, XLogP of 4.84, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 118724859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).