2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride

C28H30ClN3O2S — CID 22990697

IUPAC2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride
SMILESCl.Nc1ccccc1S(=O)(=O)NCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C28H29N3O2S.ClH/c29-26-11-5-6-12-27(26)34(32,33)30-17-20-31-18-15-23(16-19-31)28-24-9-3-1-7-21(24)13-14-22-8-2-4-10-25(22)28;/h1-14,30H,15-20,29H2;1H
InChIKeyMOHRTPBVAZTTFR-UHFFFAOYSA-N
MW508.09 g/mol
LogP5.05
Rot. Bonds5

About 2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride

2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 22990697) has the molecular formula C28H30ClN3O2S and a molecular weight of 508.09 g/mol. Its IUPAC name is 2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride
PubChem CID22990697
Molecular FormulaC28H30ClN3O2S
Molecular Weight508.09 g/mol
Exact Mass507.17
IUPAC Name2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride
SMILESCl.Nc1ccccc1S(=O)(=O)NCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C28H29N3O2S.ClH/c29-26-11-5-6-12-27(26)34(32,33)30-17-20-31-18-15-23(16-19-31)28-24-9-3-1-7-21(24)13-14-22-8-2-4-10-25(22)28;/h1-14,30H,15-20,29H2;1H
InChIKeyMOHRTPBVAZTTFR-UHFFFAOYSA-N
XLogP5.05
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.09
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride with MolForge

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Related Compounds

2-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60924476
2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride
CID 22990952
4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]aniline
CID 19792635
1-hexyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990729
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 90938157
3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115993592
2-amino-5-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 60986198
2-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60703082
1-[(3-methylphenyl)methyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 19792618
2-amino-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63982430
2-amino-N-(2-phenoxyethyl)benzenesulfonamide;hydrochloride
CID 126467495
2-amino-N-[2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 22722440

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride (CID 22990697) is 2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride is Cl.Nc1ccccc1S(=O)(=O)NCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.
What is the InChIKey of 2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is MOHRTPBVAZTTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S.ClH/c29-26-11-5-6-12-27(26)34(32,33)30-17-20-31-18-15-23(16-19-31)28-24-9-3-1-7-21(24)13-14-22-8-2-4-10-25(22)28;/h1-14,30H,15-20,29H2;1H.
What are the key properties of 2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride?
2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 508.09 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 22990697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).