(1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide

C16H21NO4S — CID 33094541

IUPAC(1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C([C@H]1CC=CCC1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO4S/c18-16(13-5-2-1-3-6-13)17(11-15-7-4-9-21-15)14-8-10-22(19,20)12-14/h1-2,4,7,9,13-14H,3,5-6,8,10-12H2/t13-,14-/m0/s1
InChIKeyXIWKJAMQUGNCJJ-KBPBESRZSA-N
MW323.41 g/mol
LogP2.15
Rot. Bonds4

About (1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide

(1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 33094541) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide
PubChem CID33094541
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C([C@H]1CC=CCC1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO4S/c18-16(13-5-2-1-3-6-13)17(11-15-7-4-9-21-15)14-8-10-22(19,20)12-14/h1-2,4,7,9,13-14H,3,5-6,8,10-12H2/t13-,14-/m0/s1
InChIKeyXIWKJAMQUGNCJJ-KBPBESRZSA-N
XLogP2.15
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 102565822
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 7546676
(1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylcyclohex-3-ene-1-carboxamide
CID 95266358
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925
N-[(3S)-1,1-dioxothiolan-3-yl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
CID 7379163
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 8019928
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 40953097
2,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 35122106
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)formamide
CID 99976891
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 7390201
3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40872049
N-(furan-2-ylmethyl)-N-(4-methylphenyl)cyclohex-3-ene-1-carboxamide
CID 75853603

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide (CID 33094541) is (1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide is O=C([C@H]1CC=CCC1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is XIWKJAMQUGNCJJ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-16(13-5-2-1-3-6-13)17(11-15-7-4-9-21-15)14-8-10-22(19,20)12-14/h1-2,4,7,9,13-14H,3,5-6,8,10-12H2/t13-,14-/m0/s1.
What are the key properties of (1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide?
(1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 323.41 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 33094541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).