cis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide

C16H12BrF2NOS — CID 139188880

IUPACcis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1[C@@H](Sc2ccc(Br)cc2)C1(F)F
InChIInChI=1S/C16H12BrF2NOS/c17-10-6-8-12(9-7-10)22-14-13(16(14,18)19)15(21)20-11-4-2-1-3-5-11/h1-9,13-14H,(H,20,21)/t13-,14+/m0/s1
InChIKeyIWMFAWHWYXTXFA-UONOGXRCSA-N
MW384.25 g/mol
LogP4.81
Rot. Bonds4

About cis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide

cis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide (PubChem CID 139188880) has the molecular formula C16H12BrF2NOS and a molecular weight of 384.25 g/mol. Its IUPAC name is cis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide
PubChem CID139188880
Molecular FormulaC16H12BrF2NOS
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Namecis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1[C@@H](Sc2ccc(Br)cc2)C1(F)F
InChIInChI=1S/C16H12BrF2NOS/c17-10-6-8-12(9-7-10)22-14-13(16(14,18)19)15(21)20-11-4-2-1-3-5-11/h1-9,13-14H,(H,20,21)/t13-,14+/m0/s1
InChIKeyIWMFAWHWYXTXFA-UONOGXRCSA-N
XLogP4.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 875277
N-(4-bromo-2-fluorophenyl)-3-[(4-bromophenyl)sulfonyl]propanamide
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N-(2-bromophenyl)-2-[(4-fluorophenyl)sulfanyl]acetamide
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N-(4-bromophenyl)-2-((4-fluorophenyl)thio)acetamide
CID 893673
3-(4-bromophenyl)sulfonyl-N-(2,5-difluorophenyl)propanamide
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3-(4-Bromobenzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3347769
3-(4-bromophenyl)sulfonyl-N-(2-fluorophenyl)propanamide
CID 3457959
3-(4-bromophenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16001690
2-[(4-aminophenyl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 3330652
N-(4-bromo-2-fluorophenyl)-2-(phenylsulfanyl)acetamide
CID 965597
3-(4-bromophenyl)sulfanyl-N-(4-fluorophenyl)propanamide
CID 2351326
3-(4-bromophenyl)sulfonyl-N-(2,6-difluorophenyl)propanamide
CID 3347766

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide (CID 139188880) is cis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide is O=C(Nc1ccccc1)[C@@H]1[C@@H](Sc2ccc(Br)cc2)C1(F)F.
What is the InChIKey of cis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide?
The InChIKey is IWMFAWHWYXTXFA-UONOGXRCSA-N. The full InChI is InChI=1S/C16H12BrF2NOS/c17-10-6-8-12(9-7-10)22-14-13(16(14,18)19)15(21)20-11-4-2-1-3-5-11/h1-9,13-14H,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of cis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide?
cis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide has a molecular weight of 384.25 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(4-bromophenyl)sulfanyl-2,2-difluoro-N-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 139188880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).