N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide

C22H27N3O2S — CID 10294248

IUPACN-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide
SMILESNCc1ccc(CCCNCCNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H27N3O2S/c23-17-19-9-7-18(8-10-19)4-3-13-24-14-15-25-28(26,27)22-12-11-20-5-1-2-6-21(20)16-22/h1-2,5-12,16,24-25H,3-4,13-15,17,23H2
InChIKeyXXLQDUXYQQSPMF-UHFFFAOYSA-N
MW397.54 g/mol
LogP2.80
Rot. Bonds10

About N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide

N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide (PubChem CID 10294248) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide
PubChem CID10294248
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide
SMILESNCc1ccc(CCCNCCNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H27N3O2S/c23-17-19-9-7-18(8-10-19)4-3-13-24-14-15-25-28(26,27)22-12-11-20-5-1-2-6-21(20)16-22/h1-2,5-12,16,24-25H,3-4,13-15,17,23H2
InChIKeyXXLQDUXYQQSPMF-UHFFFAOYSA-N
XLogP2.80
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.80
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-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide (CID 10294248) is N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide is NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide?
The InChIKey is XXLQDUXYQQSPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c23-17-19-9-7-18(8-10-19)4-3-13-24-14-15-25-28(26,27)22-12-11-20-5-1-2-6-21(20)16-22/h1-2,5-12,16,24-25H,3-4,13-15,17,23H2.
What are the key properties of N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide?
N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide has a molecular weight of 397.54 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 10294248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).