N-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride

C24H34Cl2N2O2S — CID 140556013

IUPACN-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride
SMILESCCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(NC)CC2.Cl
InChIInChI=1S/C24H33ClN2O2S.ClH/c1-3-14-30(28,29)27-13-5-7-18-9-10-20-11-12-24(26-2)23(22(20)16-18)17-19-6-4-8-21(25)15-19;/h4,6,8-10,15-16,23-24,26-27H,3,5,7,11-14,17H2,1-2H3;1H
InChIKeyVWXDEPQSXJLAGW-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.88
Rot. Bonds10

About N-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride

N-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride (PubChem CID 140556013) has the molecular formula C24H34Cl2N2O2S and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride
PubChem CID140556013
Molecular FormulaC24H34Cl2N2O2S
Molecular Weight485.52 g/mol
Exact Mass484.17
IUPAC NameN-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride
SMILESCCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(NC)CC2.Cl
InChIInChI=1S/C24H33ClN2O2S.ClH/c1-3-14-30(28,29)27-13-5-7-18-9-10-20-11-12-24(26-2)23(22(20)16-18)17-19-6-4-8-21(25)15-19;/h4,6,8-10,15-16,23-24,26-27H,3,5,7,11-14,17H2,1-2H3;1H
InChIKeyVWXDEPQSXJLAGW-UHFFFAOYSA-N
XLogP4.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
CID 57467311
3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propanamide;hydrochloride
CID 57471464
N-[4-(3-chlorophenyl)butyl]propane-1-sulfonamide
CID 110601627
ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57471473
1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide
CID 59547733
N-[[8-benzyl-7-(cyclopropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide;hydrochloride
CID 66745253
N-[2-[[8-[(3-chlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
CID 59547811
[7-(2-aminoethyl)-1-[(3-chlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
CID 142710204
N-[[(8S)-7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
CID 118987383
1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 159135670
[1-[(3-chlorophenyl)methyl]-7-[2-(phenylmethoxycarbonylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
CID 142710201
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 59547759

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride?
The IUPAC name of N-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride (CID 140556013) is N-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride is CCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(NC)CC2.Cl.
What is the InChIKey of N-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride?
The InChIKey is VWXDEPQSXJLAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O2S.ClH/c1-3-14-30(28,29)27-13-5-7-18-9-10-20-11-12-24(26-2)23(22(20)16-18)17-19-6-4-8-21(25)15-19;/h4,6,8-10,15-16,23-24,26-27H,3,5,7,11-14,17H2,1-2H3;1H.
What are the key properties of N-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride?
N-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride has a molecular weight of 485.52 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 140556013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).