(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide

C16H20F2N4O3S — CID 100554000

IUPAC(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide
SMILESC[C@@H](C(=O)NCCCn1ccnc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C16H20F2N4O3S/c1-12(16(23)20-6-3-8-21-9-7-19-11-21)22(26(2,24)25)13-4-5-14(17)15(18)10-13/h4-5,7,9-12H,3,6,8H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyPDSLRPIOSIZDQQ-LBPRGKRZSA-N
MW386.42 g/mol
LogP1.52
Rot. Bonds8

About (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide

(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide (PubChem CID 100554000) has the molecular formula C16H20F2N4O3S and a molecular weight of 386.42 g/mol. Its IUPAC name is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide
PubChem CID100554000
Molecular FormulaC16H20F2N4O3S
Molecular Weight386.42 g/mol
Exact Mass386.12
IUPAC Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide
SMILESC[C@@H](C(=O)NCCCn1ccnc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C16H20F2N4O3S/c1-12(16(23)20-6-3-8-21-9-7-19-11-21)22(26(2,24)25)13-4-5-14(17)15(18)10-13/h4-5,7,9-12H,3,6,8H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyPDSLRPIOSIZDQQ-LBPRGKRZSA-N
XLogP1.52
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide
CID 100578695
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 133228169
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100660301
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 132659439
(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 99131928
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide
CID 99132743
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide
CID 125063653
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218889
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 99131961
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,4-dimethylpentan-3-yl)propanamide
CID 53285610
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
CID 99957828
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132672533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide?
The IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide (CID 100554000) is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide is C[C@@H](C(=O)NCCCn1ccnc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide?
The InChIKey is PDSLRPIOSIZDQQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F2N4O3S/c1-12(16(23)20-6-3-8-21-9-7-19-11-21)22(26(2,24)25)13-4-5-14(17)15(18)10-13/h4-5,7,9-12H,3,6,8H2,1-2H3,(H,20,23)/t12-/m0/s1.
What are the key properties of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide?
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide has a molecular weight of 386.42 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide is sourced from PubChem (CID 100554000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).