N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide

C18H26N4O5S — CID 25163691

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
SMILESCN(C)c1ccc(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O5S/c1-21(2)16-9-8-15(12-17(16)22(24)25)28(26,27)20-13-18(23)19-11-10-14-6-4-3-5-7-14/h6,8-9,12,20H,3-5,7,10-11,13H2,1-2H3,(H,19,23)
InChIKeyZCBANCJQRLYSLA-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.95
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide (PubChem CID 25163691) has the molecular formula C18H26N4O5S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
PubChem CID25163691
Molecular FormulaC18H26N4O5S
Molecular Weight410.50 g/mol
Exact Mass410.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
SMILESCN(C)c1ccc(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O5S/c1-21(2)16-9-8-15(12-17(16)22(24)25)28(26,27)20-13-18(23)19-11-10-14-6-4-3-5-7-14/h6,8-9,12,20H,3-5,7,10-11,13H2,1-2H3,(H,19,23)
InChIKeyZCBANCJQRLYSLA-UHFFFAOYSA-N
XLogP1.95
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide (CID 25163691) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide is CN(C)c1ccc(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
The InChIKey is ZCBANCJQRLYSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5S/c1-21(2)16-9-8-15(12-17(16)22(24)25)28(26,27)20-13-18(23)19-11-10-14-6-4-3-5-7-14/h6,8-9,12,20H,3-5,7,10-11,13H2,1-2H3,(H,19,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide has a molecular weight of 410.50 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide is sourced from PubChem (CID 25163691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).