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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Related Compounds

1-(Naphthalene-2-sulfonyl)-piperazine
CID 703957
4-{2-[(Naphthalen-1-ylmethyl)amino]ethyl}benzenesulfonamide
CID 4718107
4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide
CID 583321
N-(2,2,6,6-tetramethylpiperidin-4-yl)naphthalene-2-sulfonamide
CID 808062
Naphthalene-2-sulfonic acid (4-{[(1,2,3,4-tetrahydro-naphthalen-2-ylmethyl)-amino]-methyl}-cyclohexylmethyl)-amide
CID 9806472
Naphthalene-2-sulfonic acid (4-{[(naphthalen-2-ylmethyl)-amino]-methyl}-cyclohexylmethyl)-amide
CID 10005032
(S)-3-(4-Aminomethyl-phenyl)-N-isopropyl-N-methyl-2-(naphthalene-2-sulfonylamino)-propionamide
CID 10048854
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10111743
N-(2-((3-(4-(aminomethyl)phenyl)propyl)(methyl)amino)ethyl)naphthalene-2-sulfonamide
CID 10112313
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 10271568
N-(2-((3-(4-(Aminomethyl)phenyl)propyl)amino)ethyl)-1-chloronaphthalene-2-sulfonamide
CID 10296435
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide
CID 11560285

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).