N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide

C19H28N2O4S — CID 2215724

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2=CCCCC2)cc1C
InChIInChI=1S/C19H28N2O4S/c1-15-13-17(9-10-18(15)25-3)26(23,24)21(2)14-19(22)20-12-11-16-7-5-4-6-8-16/h7,9-10,13H,4-6,8,11-12,14H2,1-3H3,(H,20,22)
InChIKeyJEFUSMKYNNQLPP-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.63
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide (PubChem CID 2215724) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
PubChem CID2215724
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2=CCCCC2)cc1C
InChIInChI=1S/C19H28N2O4S/c1-15-13-17(9-10-18(15)25-3)26(23,24)21(2)14-19(22)20-12-11-16-7-5-4-6-8-16/h7,9-10,13H,4-6,8,11-12,14H2,1-3H3,(H,20,22)
InChIKeyJEFUSMKYNNQLPP-UHFFFAOYSA-N
XLogP2.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide (CID 2215724) is N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide is COc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2=CCCCC2)cc1C.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide?
The InChIKey is JEFUSMKYNNQLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-15-13-17(9-10-18(15)25-3)26(23,24)21(2)14-19(22)20-12-11-16-7-5-4-6-8-16/h7,9-10,13H,4-6,8,11-12,14H2,1-3H3,(H,20,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide has a molecular weight of 380.51 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 2215724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).