N-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide

C23H30N4O2S — CID 142209825

IUPACN-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCCN(C)CCCc2ccc(CN)nc2)ccc2ccccc12
InChIInChI=1S/C23H30N4O2S/c1-18-22-8-4-3-7-20(22)10-12-23(18)30(28,29)26-13-15-27(2)14-5-6-19-9-11-21(16-24)25-17-19/h3-4,7-12,17,26H,5-6,13-16,24H2,1-2H3
InChIKeyIUHGCYKCEXJEMJ-UHFFFAOYSA-N
MW426.59 g/mol
LogP2.84
Rot. Bonds10

About N-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide

N-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide (PubChem CID 142209825) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide
PubChem CID142209825
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCCN(C)CCCc2ccc(CN)nc2)ccc2ccccc12
InChIInChI=1S/C23H30N4O2S/c1-18-22-8-4-3-7-20(22)10-12-23(18)30(28,29)26-13-15-27(2)14-5-6-19-9-11-21(16-24)25-17-19/h3-4,7-12,17,26H,5-6,13-16,24H2,1-2H3
InChIKeyIUHGCYKCEXJEMJ-UHFFFAOYSA-N
XLogP2.84
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide?
The IUPAC name of N-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide (CID 142209825) is N-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide.
What is the SMILES notation for N-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide?
The canonical SMILES for N-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide is Cc1c(S(=O)(=O)NCCN(C)CCCc2ccc(CN)nc2)ccc2ccccc12.
What is the InChIKey of N-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide?
The InChIKey is IUHGCYKCEXJEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-18-22-8-4-3-7-20(22)10-12-23(18)30(28,29)26-13-15-27(2)14-5-6-19-9-11-21(16-24)25-17-19/h3-4,7-12,17,26H,5-6,13-16,24H2,1-2H3.
What are the key properties of N-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide?
N-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide has a molecular weight of 426.59 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[6-(aminomethyl)-3-pyridinyl]propyl-methylamino]ethyl]-1-methylnaphthalene-2-sulfonamide is sourced from PubChem (CID 142209825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).