[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate

C21H24N2O5S — CID 42902645

IUPAC[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OC(C)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C21H24N2O5S/c1-13-10-11-16(29(22,26)27)12-18(13)21(25)28-14(2)20(24)23-19-9-5-7-15-6-3-4-8-17(15)19/h3-4,6,8,10-12,14,19H,5,7,9H2,1-2H3,(H,23,24)(H2,22,26,27)
InChIKeyRKDMRIDZSBMIOO-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.38
Rot. Bonds5

About [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate

[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate (PubChem CID 42902645) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate
PubChem CID42902645
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OC(C)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C21H24N2O5S/c1-13-10-11-16(29(22,26)27)12-18(13)21(25)28-14(2)20(24)23-19-9-5-7-15-6-3-4-8-17(15)19/h3-4,6,8,10-12,14,19H,5,7,9H2,1-2H3,(H,23,24)(H2,22,26,27)
InChIKeyRKDMRIDZSBMIOO-UHFFFAOYSA-N
XLogP2.38
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-methyl-5-sulfamoylbenzoate
CID 46792872
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7416253
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chlorobenzoate
CID 7477050
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486625
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylfuran-2-carboxylate
CID 27118370
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724282
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
CID 7777208
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate
CID 18206170
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
CID 7727228
2-methyl-N-(6-sulfamoyl-1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 71155399
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-bromobenzoate
CID 7478045
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate
CID 16524078

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate?
The IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate (CID 42902645) is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate is Cc1ccc(S(N)(=O)=O)cc1C(=O)OC(C)C(=O)NC1CCCc2ccccc21.
What is the InChIKey of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate?
The InChIKey is RKDMRIDZSBMIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-13-10-11-16(29(22,26)27)12-18(13)21(25)28-14(2)20(24)23-19-9-5-7-15-6-3-4-8-17(15)19/h3-4,6,8,10-12,14,19H,5,7,9H2,1-2H3,(H,23,24)(H2,22,26,27).
What are the key properties of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate?
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate has a molecular weight of 416.50 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 42902645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).