(2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide

C17H15FN6O3S — CID 7646964

IUPAC(2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15FN6O3S/c1-10-5-3-4-6-14(10)23-17(20-21-22-23)28-11(2)16(25)19-12-7-8-13(18)15(9-12)24(26)27/h3-9,11H,1-2H3,(H,19,25)/t11-/m0/s1
InChIKeyHWKBRRBZOKAEGQ-NSHDSACASA-N
MW402.41 g/mol
LogP3.14
Rot. Bonds6

About (2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 7646964) has the molecular formula C17H15FN6O3S and a molecular weight of 402.41 g/mol. Its IUPAC name is (2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID7646964
Molecular FormulaC17H15FN6O3S
Molecular Weight402.41 g/mol
Exact Mass402.09
IUPAC Name(2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15FN6O3S/c1-10-5-3-4-6-14(10)23-17(20-21-22-23)28-11(2)16(25)19-12-7-8-13(18)15(9-12)24(26)27/h3-9,11H,1-2H3,(H,19,25)/t11-/m0/s1
InChIKeyHWKBRRBZOKAEGQ-NSHDSACASA-N
XLogP3.14
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 7646964) is (2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is HWKBRRBZOKAEGQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H15FN6O3S/c1-10-5-3-4-6-14(10)23-17(20-21-22-23)28-11(2)16(25)19-12-7-8-13(18)15(9-12)24(26)27/h3-9,11H,1-2H3,(H,19,25)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 402.41 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 7646964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).