cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide

C18H16Cl2FNO2S — CID 100620094

IUPACcis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide
SMILESC[S@](=O)Cc1cc(NC(=O)[C@@H]2C[C@@H]2c2c(F)cccc2Cl)ccc1Cl
InChIInChI=1S/C18H16Cl2FNO2S/c1-25(24)9-10-7-11(5-6-14(10)19)22-18(23)13-8-12(13)17-15(20)3-2-4-16(17)21/h2-7,12-13H,8-9H2,1H3,(H,22,23)/t12-,13+,25-/m0/s1
InChIKeyDGISDWAOSGVDAQ-YGCGCYASSA-N
MW400.30 g/mol
LogP4.75
Rot. Bonds5

About cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide

cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 100620094) has the molecular formula C18H16Cl2FNO2S and a molecular weight of 400.30 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide
PubChem CID100620094
Molecular FormulaC18H16Cl2FNO2S
Molecular Weight400.30 g/mol
Exact Mass399.03
IUPAC Namecis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide
SMILESC[S@](=O)Cc1cc(NC(=O)[C@@H]2C[C@@H]2c2c(F)cccc2Cl)ccc1Cl
InChIInChI=1S/C18H16Cl2FNO2S/c1-25(24)9-10-7-11(5-6-14(10)19)22-18(23)13-8-12(13)17-15(20)3-2-4-16(17)21/h2-7,12-13H,8-9H2,1H3,(H,22,23)/t12-,13+,25-/m0/s1
InChIKeyDGISDWAOSGVDAQ-YGCGCYASSA-N
XLogP4.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-[(3R)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]cyclopropane-1-carboxamide
CID 99810327
3-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119790110
4-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-1-N-(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 86958665
2-(2-chloro-6-fluorophenyl)cyclopropane-1-carboxylic acid
CID 43810289
2-(2-chloro-6-fluorophenyl)-N-[3-(methylamino)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 119433671
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-fluoro-2-hydroxybenzamide
CID 154751012
4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline
CID 86787789
1-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119790098
4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride
CID 119327327
7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide
CID 119790101
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide
CID 122144789
N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-cyclopentyloxyacetamide
CID 96551042

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide (CID 100620094) is cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide is C[S@](=O)Cc1cc(NC(=O)[C@@H]2C[C@@H]2c2c(F)cccc2Cl)ccc1Cl.
What is the InChIKey of cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is DGISDWAOSGVDAQ-YGCGCYASSA-N. The full InChI is InChI=1S/C18H16Cl2FNO2S/c1-25(24)9-10-7-11(5-6-14(10)19)22-18(23)13-8-12(13)17-15(20)3-2-4-16(17)21/h2-7,12-13H,8-9H2,1H3,(H,22,23)/t12-,13+,25-/m0/s1.
What are the key properties of cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide?
cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 400.30 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 100620094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).