ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate

C21H31NO4S — CID 38029736

IUPACethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c2ccccc2)C=C1C
InChIInChI=1S/C21H31NO4S/c1-5-26-21(23)13-17-12-20(15(2)3)18(11-16(17)4)14-22-27(24,25)19-9-7-6-8-10-19/h6-11,15,17-18,20,22H,5,12-14H2,1-4H3/t17-,18-,20-/m0/s1
InChIKeyABLDZBMNYXWCST-BJLQDIEVSA-N
MW393.55 g/mol
LogP3.77
Rot. Bonds8

About ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate

ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate (PubChem CID 38029736) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
PubChem CID38029736
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Nameethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c2ccccc2)C=C1C
InChIInChI=1S/C21H31NO4S/c1-5-26-21(23)13-17-12-20(15(2)3)18(11-16(17)4)14-22-27(24,25)19-9-7-6-8-10-19/h6-11,15,17-18,20,22H,5,12-14H2,1-4H3/t17-,18-,20-/m0/s1
InChIKeyABLDZBMNYXWCST-BJLQDIEVSA-N
XLogP3.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.77
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 ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate (CID 38029736) is ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c2ccccc2)C=C1C.
What is the InChIKey of ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The InChIKey is ABLDZBMNYXWCST-BJLQDIEVSA-N. The full InChI is InChI=1S/C21H31NO4S/c1-5-26-21(23)13-17-12-20(15(2)3)18(11-16(17)4)14-22-27(24,25)19-9-7-6-8-10-19/h6-11,15,17-18,20,22H,5,12-14H2,1-4H3/t17-,18-,20-/m0/s1.
What are the key properties of ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate has a molecular weight of 393.55 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 38029736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).