3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine

C27H29Cl2N3O5S — CID 57471173

IUPAC3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine
SMILESCCOC(=O)NC1CCc2ccc(OCCN(c3cccnc3)S(=O)O)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H29Cl2N3O5S/c1-2-36-27(33)31-26-10-7-19-6-8-21(37-13-12-32(38(34)35)20-4-3-11-30-17-20)16-22(19)23(26)14-18-5-9-24(28)25(29)15-18/h3-6,8-9,11,15-17,23,26H,2,7,10,12-14H2,1H3,(H,31,33)(H,34,35)
InChIKeyKQMHVIZFEPZJCM-UHFFFAOYSA-N
MW578.52 g/mol
LogP5.80
Rot. Bonds10

About 3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine

3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine (PubChem CID 57471173) has the molecular formula C27H29Cl2N3O5S and a molecular weight of 578.52 g/mol. Its IUPAC name is 3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine.

Molecular Properties

Compound Name3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine
PubChem CID57471173
Molecular FormulaC27H29Cl2N3O5S
Molecular Weight578.52 g/mol
Exact Mass577.12
IUPAC Name3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine
SMILESCCOC(=O)NC1CCc2ccc(OCCN(c3cccnc3)S(=O)O)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H29Cl2N3O5S/c1-2-36-27(33)31-26-10-7-19-6-8-21(37-13-12-32(38(34)35)20-4-3-11-30-17-20)16-22(19)23(26)14-18-5-9-24(28)25(29)15-18/h3-6,8-9,11,15-17,23,26H,2,7,10,12-14H2,1H3,(H,31,33)(H,34,35)
InChIKeyKQMHVIZFEPZJCM-UHFFFAOYSA-N
XLogP5.80
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 59547759
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3-fluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 59547772
2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene
CID 57467224
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 148703778
N-[2-[[7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropyl-N-methylmethanesulfonamide
CID 57467247
2-[[8-[(3,4-dichlorophenyl)methyl]-7-formamido-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide
CID 87480437
ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 68511283
ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57471473
1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 158894025
1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 158126424
1-[(3,4-dichlorophenyl)methyl]-7-(3-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 158713128

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine?
The IUPAC name of 3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine (CID 57471173) is 3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine.
What is the SMILES notation for 3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine?
The canonical SMILES for 3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine is CCOC(=O)NC1CCc2ccc(OCCN(c3cccnc3)S(=O)O)cc2C1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine?
The InChIKey is KQMHVIZFEPZJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O5S/c1-2-36-27(33)31-26-10-7-19-6-8-21(37-13-12-32(38(34)35)20-4-3-11-30-17-20)16-22(19)23(26)14-18-5-9-24(28)25(29)15-18/h3-6,8-9,11,15-17,23,26H,2,7,10,12-14H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine?
3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine has a molecular weight of 578.52 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine is sourced from PubChem (CID 57471173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).