3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

C18H27ClN2O3S — CID 119727947

IUPAC3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCl.NC1C2CCC(C2)C1C(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H26N2O3S.ClH/c19-17-15-8-7-14(11-15)16(17)18(21)20-9-4-10-24(22,23)12-13-5-2-1-3-6-13;/h1-3,5-6,14-17H,4,7-12,19H2,(H,20,21);1H
InChIKeyQPCYMFQUECBJNV-UHFFFAOYSA-N
MW386.95 g/mol
LogP1.90
Rot. Bonds7

About 3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (PubChem CID 119727947) has the molecular formula C18H27ClN2O3S and a molecular weight of 386.95 g/mol. Its IUPAC name is 3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
PubChem CID119727947
Molecular FormulaC18H27ClN2O3S
Molecular Weight386.95 g/mol
Exact Mass386.14
IUPAC Name3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCl.NC1C2CCC(C2)C1C(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H26N2O3S.ClH/c19-17-15-8-7-14(11-15)16(17)18(21)20-9-4-10-24(22,23)12-13-5-2-1-3-6-13;/h1-3,5-6,14-17H,4,7-12,19H2,(H,20,21);1H
InChIKeyQPCYMFQUECBJNV-UHFFFAOYSA-N
XLogP1.90
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672800
3-amino-N-[4-(N-methylanilino)butyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119861966
3-amino-N-(3-anilino-3-oxopropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 119785792
3-amino-N-[2-(3-methylphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119745498
3-amino-N-[[2-(methylsulfonylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119808554
3-amino-N-[3-(methanesulfonamido)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 103809087
3-amino-N-[(3-carbamoylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119719919
3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119800542
3-amino-N-(2-naphthalen-1-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 119722507
3-amino-N-[3-(2-methylbenzimidazol-1-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119832486
3-amino-N-[[2-(benzenesulfonamido)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119745081
3-amino-N-[2-(diethylamino)-3-phenylpropyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119849953

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (CID 119727947) is 3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is Cl.NC1C2CCC(C2)C1C(=O)NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The InChIKey is QPCYMFQUECBJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S.ClH/c19-17-15-8-7-14(11-15)16(17)18(21)20-9-4-10-24(22,23)12-13-5-2-1-3-6-13;/h1-3,5-6,14-17H,4,7-12,19H2,(H,20,21);1H.
What are the key properties of 3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride has a molecular weight of 386.95 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is sourced from PubChem (CID 119727947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).