cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide

C18H18Cl2N4O3S — CID 1161173

IUPACcis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C18H18Cl2N4O3S/c1-18(2)13(10-14(19)20)15(18)16(25)23-11-4-6-12(7-5-11)28(26,27)24-17-21-8-3-9-22-17/h3-10,13,15H,1-2H3,(H,23,25)(H,21,22,24)/t13-,15+/m1/s1
InChIKeyBXRJPUFWPKJPOD-HIFRSBDPSA-N
MW441.34 g/mol
LogP3.81
Rot. Bonds6

About cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide

cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 1161173) has the molecular formula C18H18Cl2N4O3S and a molecular weight of 441.34 g/mol. Its IUPAC name is cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
PubChem CID1161173
Molecular FormulaC18H18Cl2N4O3S
Molecular Weight441.34 g/mol
Exact Mass440.05
IUPAC Namecis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C18H18Cl2N4O3S/c1-18(2)13(10-14(19)20)15(18)16(25)23-11-4-6-12(7-5-11)28(26,27)24-17-21-8-3-9-22-17/h3-10,13,15H,1-2H3,(H,23,25)(H,21,22,24)/t13-,15+/m1/s1
InChIKeyBXRJPUFWPKJPOD-HIFRSBDPSA-N
XLogP3.81
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,3R)-N-(4-bromophenyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 1368388
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-pyridin-2-ylcyclopropane-1-carboxamide
CID 11403391
[4-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide
CID 4753597
cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 678125
3-(2,2-dichloroethenyl)-N-(3,4-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 4021409
1-(4-chlorophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]urea
CID 2200922
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]adamantane-1-carboxamide
CID 2933308
2-methoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 700857
trans-(1S,3S)-N-(3-chloro-4-methylphenyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 706303
3,5-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2597997
(Z)-2-methyl-3-phenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1314273
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]quinoxaline-2-carboxamide
CID 53382181

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide (CID 1161173) is cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide is CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is BXRJPUFWPKJPOD-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H18Cl2N4O3S/c1-18(2)13(10-14(19)20)15(18)16(25)23-11-4-6-12(7-5-11)28(26,27)24-17-21-8-3-9-22-17/h3-10,13,15H,1-2H3,(H,23,25)(H,21,22,24)/t13-,15+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 441.34 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 1161173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).