N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide

C23H24Cl2N2O3S2 — CID 57487093

IUPACN-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide
SMILESNC1CCc2ccc(OCCNS(=O)(=O)c3ccc(Cl)s3)cc2C1Cc1cccc(Cl)c1
InChIInChI=1S/C23H24Cl2N2O3S2/c24-17-3-1-2-15(12-17)13-20-19-14-18(6-4-16(19)5-7-21(20)26)30-11-10-27-32(28,29)23-9-8-22(25)31-23/h1-4,6,8-9,12,14,20-21,27H,5,7,10-11,13,26H2
InChIKeyAYHOCUNWSMDBOV-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.01
Rot. Bonds8

About N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide

N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide (PubChem CID 57487093) has the molecular formula C23H24Cl2N2O3S2 and a molecular weight of 511.50 g/mol. Its IUPAC name is N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide
PubChem CID57487093
Molecular FormulaC23H24Cl2N2O3S2
Molecular Weight511.50 g/mol
Exact Mass510.06
IUPAC NameN-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide
SMILESNC1CCc2ccc(OCCNS(=O)(=O)c3ccc(Cl)s3)cc2C1Cc1cccc(Cl)c1
InChIInChI=1S/C23H24Cl2N2O3S2/c24-17-3-1-2-15(12-17)13-20-19-14-18(6-4-16(19)5-7-21(20)26)30-11-10-27-32(28,29)23-9-8-22(25)31-23/h1-4,6,8-9,12,14,20-21,27H,5,7,10-11,13,26H2
InChIKeyAYHOCUNWSMDBOV-UHFFFAOYSA-N
XLogP5.01
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylethanesulfonamide
CID 91279869
N-[2-[[7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]benzenesulfonamide;hydrochloride
CID 57471180
N-[2-[[8-[(3-chlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
CID 59547811
N-[2-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 57487165
N-[2-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2-methyl-3,4-dihydropyrazole-4-sulfonamide
CID 163608733
N-[2-[[3-[(3-chlorophenyl)methyl]-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 66740564
N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 57487105
1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid
CID 172817222
1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 161388678
4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride
CID 160821680
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(pyridin-3-ylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 59547734
ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 68511283

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide?
The IUPAC name of N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide (CID 57487093) is N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide is NC1CCc2ccc(OCCNS(=O)(=O)c3ccc(Cl)s3)cc2C1Cc1cccc(Cl)c1.
What is the InChIKey of N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide?
The InChIKey is AYHOCUNWSMDBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O3S2/c24-17-3-1-2-15(12-17)13-20-19-14-18(6-4-16(19)5-7-21(20)26)30-11-10-27-32(28,29)23-9-8-22(25)31-23/h1-4,6,8-9,12,14,20-21,27H,5,7,10-11,13,26H2.
What are the key properties of N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide?
N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide has a molecular weight of 511.50 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide is sourced from PubChem (CID 57487093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).