N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide

C20H21F2N3O2S — CID 112767631

IUPACN-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide
SMILESO=C(NCCNC(=O)C1CC1)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C20H21F2N3O2S/c21-20(22)28-15-9-7-14(8-10-15)25-17-4-2-1-3-16(17)19(27)24-12-11-23-18(26)13-5-6-13/h1-4,7-10,13,20,25H,5-6,11-12H2,(H,23,26)(H,24,27)
InChIKeyFSQFHAYCHFFCLZ-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.00
Rot. Bonds9

About N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide

N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide (PubChem CID 112767631) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide.

Molecular Properties

Compound NameN-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide
PubChem CID112767631
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC NameN-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide
SMILESO=C(NCCNC(=O)C1CC1)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C20H21F2N3O2S/c21-20(22)28-15-9-7-14(8-10-15)25-17-4-2-1-3-16(17)19(27)24-12-11-23-18(26)13-5-6-13/h1-4,7-10,13,20,25H,5-6,11-12H2,(H,23,26)(H,24,27)
InChIKeyFSQFHAYCHFFCLZ-UHFFFAOYSA-N
XLogP4.00
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(difluoromethylsulfanyl)anilino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2539246
2-[4-(difluoromethylsulfanyl)anilino]-N-[2-(difluoromethylsulfanyl)phenyl]benzamide
CID 21179535
2-[4-(difluoromethylsulfanyl)anilino]-N-(pyridin-2-ylmethyl)benzamide
CID 25469086
N-[2-(cyclopropanecarbonylamino)ethyl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 112767635
azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone
CID 2313407
2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide
CID 112812209
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-piperazin-1-ylmethanone
CID 1182724
N-[2-[[4-(difluoromethylsulfanyl)benzoyl]amino]ethyl]-2-hydroxybenzamide
CID 60572220
1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone
CID 52895268
(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid
CID 1184280
2-amino-N-[2-(cyclopropanecarbonylamino)ethyl]benzamide
CID 115747449
[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone
CID 112792151

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide?
The IUPAC name of N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide (CID 112767631) is N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide.
What is the SMILES notation for N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide?
The canonical SMILES for N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide is O=C(NCCNC(=O)C1CC1)c1ccccc1Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide?
The InChIKey is FSQFHAYCHFFCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c21-20(22)28-15-9-7-14(8-10-15)25-17-4-2-1-3-16(17)19(27)24-12-11-23-18(26)13-5-6-13/h1-4,7-10,13,20,25H,5-6,11-12H2,(H,23,26)(H,24,27).
What are the key properties of N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide?
N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide has a molecular weight of 405.47 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide is sourced from PubChem (CID 112767631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).