[1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid

C24H31ClN2O4S — CID 57467311

IUPAC[1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
SMILESCCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1ccc(Cl)cc1)C(NC(=O)O)CC2
InChIInChI=1S/C24H31ClN2O4S/c1-2-14-32(30,31)26-13-3-4-17-5-8-19-9-12-23(27-24(28)29)22(21(19)15-17)16-18-6-10-20(25)11-7-18/h5-8,10-11,15,22-23,26-27H,2-4,9,12-14,16H2,1H3,(H,28,29)
InChIKeyGZOGRIARKQUYKX-UHFFFAOYSA-N
MW479.04 g/mol
LogP4.51
Rot. Bonds10

About [1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid

[1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid (PubChem CID 57467311) has the molecular formula C24H31ClN2O4S and a molecular weight of 479.04 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
PubChem CID57467311
Molecular FormulaC24H31ClN2O4S
Molecular Weight479.04 g/mol
Exact Mass478.17
IUPAC Name[1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
SMILESCCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1ccc(Cl)cc1)C(NC(=O)O)CC2
InChIInChI=1S/C24H31ClN2O4S/c1-2-14-32(30,31)26-13-3-4-17-5-8-19-9-12-23(27-24(28)29)22(21(19)15-17)16-18-6-10-20(25)11-7-18/h5-8,10-11,15,22-23,26-27H,2-4,9,12-14,16H2,1H3,(H,28,29)
InChIKeyGZOGRIARKQUYKX-UHFFFAOYSA-N
XLogP4.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.04
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid (CID 57467311) is [1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid is CCCS(=O)(=O)NCCCc1ccc2c(c1)C(Cc1ccc(Cl)cc1)C(NC(=O)O)CC2.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
The InChIKey is GZOGRIARKQUYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4S/c1-2-14-32(30,31)26-13-3-4-17-5-8-19-9-12-23(27-24(28)29)22(21(19)15-17)16-18-6-10-20(25)11-7-18/h5-8,10-11,15,22-23,26-27H,2-4,9,12-14,16H2,1H3,(H,28,29).
What are the key properties of [1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
[1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid has a molecular weight of 479.04 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid is sourced from PubChem (CID 57467311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).