(4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate

C20H22N2O6S — CID 7829798

IUPAC(4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6S/c23-20(28-14-15-5-8-18(9-6-15)22(24)25)11-12-21-29(26,27)19-10-7-16-3-1-2-4-17(16)13-19/h5-10,13,21H,1-4,11-12,14H2
InChIKeyQPMIRZLCEGOMOK-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.89
Rot. Bonds8

About (4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate

(4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate (PubChem CID 7829798) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
PubChem CID7829798
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name(4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6S/c23-20(28-14-15-5-8-18(9-6-15)22(24)25)11-12-21-29(26,27)19-10-7-16-3-1-2-4-17(16)13-19/h5-10,13,21H,1-4,11-12,14H2
InChIKeyQPMIRZLCEGOMOK-UHFFFAOYSA-N
XLogP2.89
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7828815
(4-methylphenyl)methyl 2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetate
CID 7847537
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829786
N-[2-(4-nitroanilino)ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 9032452
[(1R)-1-cyanoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829793
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829779
N-(cyclopentylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 43067731
(4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961661
N-(cyclopropylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 24667154
2,3-dihydro-1H-inden-5-yl 3-[(4-ethylphenyl)sulfonylamino]propanoate
CID 67677254
benzyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414463
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8574767

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate?
The IUPAC name of (4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate (CID 7829798) is (4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate is O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate?
The InChIKey is QPMIRZLCEGOMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c23-20(28-14-15-5-8-18(9-6-15)22(24)25)11-12-21-29(26,27)19-10-7-16-3-1-2-4-17(16)13-19/h5-10,13,21H,1-4,11-12,14H2.
What are the key properties of (4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate?
(4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate has a molecular weight of 418.47 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 7829798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).