1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride

C26H33ClN4O3S — CID 11318305

IUPAC1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride
SMILESCl.NCc1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C26H32N4O3S.ClH/c27-18-20-11-13-21(14-12-20)19-30(26(31)28-24-9-3-1-2-4-10-24)29-34(32,33)25-16-15-22-7-5-6-8-23(22)17-25;/h5-8,11-17,24,29H,1-4,9-10,18-19,27H2,(H,28,31);1H
InChIKeyFRKZZKQCWGWWEZ-UHFFFAOYSA-N
MW517.10 g/mol
LogP4.85
Rot. Bonds7

About 1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride

1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride (PubChem CID 11318305) has the molecular formula C26H33ClN4O3S and a molecular weight of 517.10 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride.

Molecular Properties

Compound Name1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride
PubChem CID11318305
Molecular FormulaC26H33ClN4O3S
Molecular Weight517.10 g/mol
Exact Mass516.20
IUPAC Name1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride
SMILESCl.NCc1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C26H32N4O3S.ClH/c27-18-20-11-13-21(14-12-20)19-30(26(31)28-24-9-3-1-2-4-10-24)29-34(32,33)25-16-15-22-7-5-6-8-23(22)17-25;/h5-8,11-17,24,29H,1-4,9-10,18-19,27H2,(H,28,31);1H
InChIKeyFRKZZKQCWGWWEZ-UHFFFAOYSA-N
XLogP4.85
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.10
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-naphthalen-2-ylsulfonylurea
CID 163441997
N-[(4-cyanophenyl)methyl]-N'-naphthalen-2-ylsulfonylpiperidine-1-carbohydrazide
CID 11037691
N'-hydroxy-4-[[(naphthalen-2-ylsulfonylamino)-(piperidine-1-carbonyl)amino]methyl]benzenecarboximidamide
CID 10906977
N-cyclohexyl-2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 1292427
N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
CID 132627228
3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 90783131
[2-(cyclopentylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414480
N'-naphthalen-2-ylsulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]cyclohexanecarbohydrazide
CID 87594477
4-(aminomethyl)-N-cyclohexylbenzenesulfonamide
CID 16781327
2-[4-(aminomethyl)phenyl]-N-cyclooctylacetamide
CID 63588883
N-cyclopropyl-4-[[cyclopropyl(naphthalen-2-ylsulfonyl)amino]methyl]benzamide
CID 24679131
(2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125073715

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride?
The IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride (CID 11318305) is 1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride.
What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride?
The canonical SMILES for 1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride is Cl.NCc1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)NC2CCCCCC2)cc1.
What is the InChIKey of 1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride?
The InChIKey is FRKZZKQCWGWWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S.ClH/c27-18-20-11-13-21(14-12-20)19-30(26(31)28-24-9-3-1-2-4-10-24)29-34(32,33)25-16-15-22-7-5-6-8-23(22)17-25;/h5-8,11-17,24,29H,1-4,9-10,18-19,27H2,(H,28,31);1H.
What are the key properties of 1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride?
1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride has a molecular weight of 517.10 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride is sourced from PubChem (CID 11318305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).