2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide

C19H19ClN6O2S — CID 25444336

IUPAC2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C19H19ClN6O2S/c1-29-10-9-16(22-18(27)14-7-2-3-8-15(14)20)19(28)21-13-6-4-5-12(11-13)17-23-25-26-24-17/h2-8,11,16H,9-10H2,1H3,(H,21,28)(H,22,27)(H,23,24,25,26)/t16-/m0/s1
InChIKeyHRNHLTVGIBEBAH-INIZCTEOSA-N
MW430.92 g/mol
LogP3.01
Rot. Bonds8

About 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide

2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide (PubChem CID 25444336) has the molecular formula C19H19ClN6O2S and a molecular weight of 430.92 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide
PubChem CID25444336
Molecular FormulaC19H19ClN6O2S
Molecular Weight430.92 g/mol
Exact Mass430.10
IUPAC Name2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C19H19ClN6O2S/c1-29-10-9-16(22-18(27)14-7-2-3-8-15(14)20)19(28)21-13-6-4-5-12(11-13)17-23-25-26-24-17/h2-8,11,16H,9-10H2,1H3,(H,21,28)(H,22,27)(H,23,24,25,26)/t16-/m0/s1
InChIKeyHRNHLTVGIBEBAH-INIZCTEOSA-N
XLogP3.01
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
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CID 55973390
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2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46520957
2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 60556147
2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide (CID 25444336) is 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide is CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide?
The InChIKey is HRNHLTVGIBEBAH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19ClN6O2S/c1-29-10-9-16(22-18(27)14-7-2-3-8-15(14)20)19(28)21-13-6-4-5-12(11-13)17-23-25-26-24-17/h2-8,11,16H,9-10H2,1H3,(H,21,28)(H,22,27)(H,23,24,25,26)/t16-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide?
2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide has a molecular weight of 430.92 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide is sourced from PubChem (CID 25444336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).