cis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C23H33NO3S — CID 51680458

IUPACcis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCCc1ccc(CN(C(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H33NO3S/c1-6-17-7-9-18(10-8-17)14-24(19-11-12-28(26,27)15-19)22(25)21-20(13-16(2)3)23(21,4)5/h7-10,13,19-21H,6,11-12,14-15H2,1-5H3/t19-,20+,21-/m1/s1
InChIKeyJOHIZIZSGZEAEM-QHAWAJNXSA-N
MW403.59 g/mol
LogP4.00
Rot. Bonds6

About cis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

cis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 51680458) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is cis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID51680458
Molecular FormulaC23H33NO3S
Molecular Weight403.59 g/mol
Exact Mass403.22
IUPAC Namecis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCCc1ccc(CN(C(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H33NO3S/c1-6-17-7-9-18(10-8-17)14-24(19-11-12-28(26,27)15-19)22(25)21-20(13-16(2)3)23(21,4)5/h7-10,13,19-21H,6,11-12,14-15H2,1-5H3/t19-,20+,21-/m1/s1
InChIKeyJOHIZIZSGZEAEM-QHAWAJNXSA-N
XLogP4.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,3R)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 35043555
cis-(1R,3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 35540970
N-[(4-chlorophenyl)methyl]-3-(2,2-dichloroethenyl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethylcyclopropane-1-carboxamide
CID 3470824
trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 35043494
cis-(1R,3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
CID 124860037
cis-(1R,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
CID 97022026
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 124711524
cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 41064820
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 9498511
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]thiophene-2-carboxamide
CID 3798907
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 51680458) is cis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CCc1ccc(CN(C(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of cis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is JOHIZIZSGZEAEM-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-6-17-7-9-18(10-8-17)14-24(19-11-12-28(26,27)15-19)22(25)21-20(13-16(2)3)23(21,4)5/h7-10,13,19-21H,6,11-12,14-15H2,1-5H3/t19-,20+,21-/m1/s1.
What are the key properties of cis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
cis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 403.59 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 51680458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).