(4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate

C20H25N3O6S — CID 18280359

IUPAC(4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCC(C)c1ccc(COC(=O)CNS(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H25N3O6S/c1-14(2)16-7-5-15(6-8-16)13-29-20(24)12-21-30(27,28)17-9-10-18(22(3)4)19(11-17)23(25)26/h5-11,14,21H,12-13H2,1-4H3
InChIKeyJTZGSHLKDWGRFN-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.81
Rot. Bonds9

About (4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate

(4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate (PubChem CID 18280359) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
PubChem CID18280359
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name(4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCC(C)c1ccc(COC(=O)CNS(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H25N3O6S/c1-14(2)16-7-5-15(6-8-16)13-29-20(24)12-21-30(27,28)17-9-10-18(22(3)4)19(11-17)23(25)26/h5-11,14,21H,12-13H2,1-4H3
InChIKeyJTZGSHLKDWGRFN-UHFFFAOYSA-N
XLogP2.81
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7603470
N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 16959340
benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120096
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 3341221
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309148
(4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961661
(4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168546
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
(4-bromophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 1218601
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309127
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41119890
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 119976054

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The IUPAC name of (4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate (CID 18280359) is (4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate is CC(C)c1ccc(COC(=O)CNS(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The InChIKey is JTZGSHLKDWGRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-14(2)16-7-5-15(6-8-16)13-29-20(24)12-21-30(27,28)17-9-10-18(22(3)4)19(11-17)23(25)26/h5-11,14,21H,12-13H2,1-4H3.
What are the key properties of (4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate?
(4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate has a molecular weight of 435.50 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate is sourced from PubChem (CID 18280359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).