3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C17H15Cl2N3O5S2 — CID 3879234

IUPAC3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C17H15Cl2N3O5S2/c1-17(2)11(7-12(18)19)14(17)15(23)21-16-20-8-13(28-16)29(26,27)10-5-3-9(4-6-10)22(24)25/h3-8,11,14H,1-2H3,(H,20,21,23)
InChIKeyFPFQVQKYBIUHDQ-UHFFFAOYSA-N
MW476.36 g/mol
LogP4.41
Rot. Bonds6

About 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 3879234) has the molecular formula C17H15Cl2N3O5S2 and a molecular weight of 476.36 g/mol. Its IUPAC name is 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID3879234
Molecular FormulaC17H15Cl2N3O5S2
Molecular Weight476.36 g/mol
Exact Mass474.98
IUPAC Name3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C17H15Cl2N3O5S2/c1-17(2)11(7-12(18)19)14(17)15(23)21-16-20-8-13(28-16)29(26,27)10-5-3-9(4-6-10)22(24)25/h3-8,11,14H,1-2H3,(H,20,21,23)
InChIKeyFPFQVQKYBIUHDQ-UHFFFAOYSA-N
XLogP4.41
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 3542122
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2-(4-chlorophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 2202172
2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2486533
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CID 3646812
4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2318937
4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 4266269
4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 5167159
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 5080931
3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 18573135
2-(dimethylsulfamoylamino)-5-(4-nitrophenyl)sulfonyl-1,3-thiazole
CID 3288705
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 3879234) is 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is CC1(C)C(C=C(Cl)Cl)C1C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is FPFQVQKYBIUHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O5S2/c1-17(2)11(7-12(18)19)14(17)15(23)21-16-20-8-13(28-16)29(26,27)10-5-3-9(4-6-10)22(24)25/h3-8,11,14H,1-2H3,(H,20,21,23).
What are the key properties of 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 476.36 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 3879234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).