N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide

C18H14ClFN4O3S — CID 46825626

IUPACN-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1ncc(-c2ccc(F)cc2)[nH]1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H14ClFN4O3S/c1-10(17(25)22-15-8-13(24(26)27)6-7-14(15)19)28-18-21-9-16(23-18)11-2-4-12(20)5-3-11/h2-10H,1H3,(H,21,23)(H,22,25)
InChIKeyYPTSTFRBHUDMNW-UHFFFAOYSA-N
MW420.85 g/mol
LogP4.90
Rot. Bonds6

About N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide

N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide (PubChem CID 46825626) has the molecular formula C18H14ClFN4O3S and a molecular weight of 420.85 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
PubChem CID46825626
Molecular FormulaC18H14ClFN4O3S
Molecular Weight420.85 g/mol
Exact Mass420.05
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1ncc(-c2ccc(F)cc2)[nH]1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H14ClFN4O3S/c1-10(17(25)22-15-8-13(24(26)27)6-7-14(15)19)28-18-21-9-16(23-18)11-2-4-12(20)5-3-11/h2-10H,1H3,(H,21,23)(H,22,25)
InChIKeyYPTSTFRBHUDMNW-UHFFFAOYSA-N
XLogP4.90
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8933220
N-(5-chloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
CID 46825569
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 4593452
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2078688
(2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 2532130
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide
CID 46639090
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41259158
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
CID 27736341
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 51875504
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41165846

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide (CID 46825626) is N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide is CC(Sc1ncc(-c2ccc(F)cc2)[nH]1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide?
The InChIKey is YPTSTFRBHUDMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O3S/c1-10(17(25)22-15-8-13(24(26)27)6-7-14(15)19)28-18-21-9-16(23-18)11-2-4-12(20)5-3-11/h2-10H,1H3,(H,21,23)(H,22,25).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide?
N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide has a molecular weight of 420.85 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 46825626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).