[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

C19H27N3O7S2 — CID 24686187

IUPAC[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc(SC)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C19H27N3O7S2/c1-3-21(14-7-5-4-6-8-14)18(23)13-29-19(24)12-20-31(27,28)15-9-10-17(30-2)16(11-15)22(25)26/h9-11,14,20H,3-8,12-13H2,1-2H3
InChIKeyNTAOJVWQQWGISE-UHFFFAOYSA-N
MW473.57 g/mol
LogP2.32
Rot. Bonds10

About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (PubChem CID 24686187) has the molecular formula C19H27N3O7S2 and a molecular weight of 473.57 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
PubChem CID24686187
Molecular FormulaC19H27N3O7S2
Molecular Weight473.57 g/mol
Exact Mass473.13
IUPAC Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc(SC)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C19H27N3O7S2/c1-3-21(14-7-5-4-6-8-14)18(23)13-29-19(24)12-20-31(27,28)15-9-10-17(30-2)16(11-15)22(25)26/h9-11,14,20H,3-8,12-13H2,1-2H3
InChIKeyNTAOJVWQQWGISE-UHFFFAOYSA-N
XLogP2.32
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (CID 24686187) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is CCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc(SC)c([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The InChIKey is NTAOJVWQQWGISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O7S2/c1-3-21(14-7-5-4-6-8-14)18(23)13-29-19(24)12-20-31(27,28)15-9-10-17(30-2)16(11-15)22(25)26/h9-11,14,20H,3-8,12-13H2,1-2H3.
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate has a molecular weight of 473.57 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 24686187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).