cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide

C14H19Cl5N2O3S — CID 51665650

IUPACcis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl5N2O3S/c1-13(2)8(5-9(15)16)10(13)11(22)21-12(14(17,18)19)20-7-3-4-25(23,24)6-7/h5,7-8,10,12,20H,3-4,6H2,1-2H3,(H,21,22)/t7-,8-,10+,12+/m1/s1
InChIKeyPQQBTPDXIOBJKA-LBRZWBMMSA-N
MW472.65 g/mol
LogP3.17
Rot. Bonds5

About cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide

cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide (PubChem CID 51665650) has the molecular formula C14H19Cl5N2O3S and a molecular weight of 472.65 g/mol. Its IUPAC name is cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide
PubChem CID51665650
Molecular FormulaC14H19Cl5N2O3S
Molecular Weight472.65 g/mol
Exact Mass469.96
IUPAC Namecis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl5N2O3S/c1-13(2)8(5-9(15)16)10(13)11(22)21-12(14(17,18)19)20-7-3-4-25(23,24)6-7/h5,7-8,10,12,20H,3-4,6H2,1-2H3,(H,21,22)/t7-,8-,10+,12+/m1/s1
InChIKeyPQQBTPDXIOBJKA-LBRZWBMMSA-N
XLogP3.17
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide
CID 34315492
cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 11875596
cis-(1R,3R)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 124820290
trans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 124766638
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide
CID 1427674
N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide
CID 98116999
methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 7740869
methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 40546545
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide
CID 677691
cis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 27340006
N-[(4-chlorophenyl)methyl]-3-(2,2-dichloroethenyl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethylcyclopropane-1-carboxamide
CID 3470824
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide (CID 51665650) is cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide is CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl.
What is the InChIKey of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide?
The InChIKey is PQQBTPDXIOBJKA-LBRZWBMMSA-N. The full InChI is InChI=1S/C14H19Cl5N2O3S/c1-13(2)8(5-9(15)16)10(13)11(22)21-12(14(17,18)19)20-7-3-4-25(23,24)6-7/h5,7-8,10,12,20H,3-4,6H2,1-2H3,(H,21,22)/t7-,8-,10+,12+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide?
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide has a molecular weight of 472.65 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 51665650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).