[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

C17H13Cl2N5O3 — CID 2669049

IUPAC[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H13Cl2N5O3/c1-10(16(25)21-15-8-12(18)4-7-14(15)19)27-17(26)11-2-5-13(6-3-11)24-9-20-22-23-24/h2-10H,1H3,(H,21,25)/t10-/m0/s1
InChIKeyOZTDXYHGJSDZFQ-JTQLQIEISA-N
MW406.23 g/mol
LogP3.15
Rot. Bonds5

About [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (PubChem CID 2669049) has the molecular formula C17H13Cl2N5O3 and a molecular weight of 406.23 g/mol. Its IUPAC name is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
PubChem CID2669049
Molecular FormulaC17H13Cl2N5O3
Molecular Weight406.23 g/mol
Exact Mass405.04
IUPAC Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H13Cl2N5O3/c1-10(16(25)21-15-8-12(18)4-7-14(15)19)27-17(26)11-2-5-13(6-3-11)24-9-20-22-23-24/h2-10H,1H3,(H,21,25)/t10-/m0/s1
InChIKeyOZTDXYHGJSDZFQ-JTQLQIEISA-N
XLogP3.15
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2668604
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953179
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953144
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626127
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500748
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534023
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017552
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500770
N-[2-chloro-5-(tetrazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79196426
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678644
(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbutanamide
CID 61178561
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 42979596

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (CID 2669049) is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is C[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is OZTDXYHGJSDZFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13Cl2N5O3/c1-10(16(25)21-15-8-12(18)4-7-14(15)19)27-17(26)11-2-5-13(6-3-11)24-9-20-22-23-24/h2-10H,1H3,(H,21,25)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 406.23 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2669049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).