N-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide

C23H28ClN3O2S — CID 10114508

IUPACN-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide
SMILESCN(CCCc1ccc(CN)cc1)CCNS(=O)(=O)c1ccc2ccccc2c1Cl
InChIInChI=1S/C23H28ClN3O2S/c1-27(15-4-5-18-8-10-19(17-25)11-9-18)16-14-26-30(28,29)22-13-12-20-6-2-3-7-21(20)23(22)24/h2-3,6-13,26H,4-5,14-17,25H2,1H3
InChIKeyJORJDXWLXPQTCS-UHFFFAOYSA-N
MW446.02 g/mol
LogP3.79
Rot. Bonds10

About N-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide

N-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide (PubChem CID 10114508) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is N-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide
PubChem CID10114508
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC NameN-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide
SMILESCN(CCCc1ccc(CN)cc1)CCNS(=O)(=O)c1ccc2ccccc2c1Cl
InChIInChI=1S/C23H28ClN3O2S/c1-27(15-4-5-18-8-10-19(17-25)11-9-18)16-14-26-30(28,29)22-13-12-20-6-2-3-7-21(20)23(22)24/h2-3,6-13,26H,4-5,14-17,25H2,1H3
InChIKeyJORJDXWLXPQTCS-UHFFFAOYSA-N
XLogP3.79
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide?
The IUPAC name of N-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide (CID 10114508) is N-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide.
What is the SMILES notation for N-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide?
The canonical SMILES for N-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide is CN(CCCc1ccc(CN)cc1)CCNS(=O)(=O)c1ccc2ccccc2c1Cl.
What is the InChIKey of N-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide?
The InChIKey is JORJDXWLXPQTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2S/c1-27(15-4-5-18-8-10-19(17-25)11-9-18)16-14-26-30(28,29)22-13-12-20-6-2-3-7-21(20)23(22)24/h2-3,6-13,26H,4-5,14-17,25H2,1H3.
What are the key properties of N-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide?
N-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide has a molecular weight of 446.02 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-(aminomethyl)phenyl]propyl-methylamino]ethyl]-1-chloronaphthalene-2-sulfonamide is sourced from PubChem (CID 10114508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).