N-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide

C23H29N3O2S — CID 118724848

IUPACN-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide
SMILESCC(NCCCS(=O)(=O)NCCNc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C23H29N3O2S/c1-19(20-9-3-2-4-10-20)24-15-8-18-29(27,28)26-17-16-25-23-14-7-12-21-11-5-6-13-22(21)23/h2-7,9-14,19,24-26H,8,15-18H2,1H3
InChIKeyCIYGJTHXHPLDIM-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.91
Rot. Bonds11

About N-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide

N-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide (PubChem CID 118724848) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide
PubChem CID118724848
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide
SMILESCC(NCCCS(=O)(=O)NCCNc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C23H29N3O2S/c1-19(20-9-3-2-4-10-20)24-15-8-18-29(27,28)26-17-16-25-23-14-7-12-21-11-5-6-13-22(21)23/h2-7,9-14,19,24-26H,8,15-18H2,1H3
InChIKeyCIYGJTHXHPLDIM-UHFFFAOYSA-N
XLogP3.91
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.91
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-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide?
The IUPAC name of N-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide (CID 118724848) is N-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide?
The canonical SMILES for N-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide is CC(NCCCS(=O)(=O)NCCNc1cccc2ccccc12)c1ccccc1.
What is the InChIKey of N-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide?
The InChIKey is CIYGJTHXHPLDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-19(20-9-3-2-4-10-20)24-15-8-18-29(27,28)26-17-16-25-23-14-7-12-21-11-5-6-13-22(21)23/h2-7,9-14,19,24-26H,8,15-18H2,1H3.
What are the key properties of N-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide?
N-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide has a molecular weight of 411.57 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(naphthalen-1-ylamino)ethyl]-3-(1-phenylethylamino)propane-1-sulfonamide is sourced from PubChem (CID 118724848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).