(2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide

C19H20ClN5OS — CID 8859379

IUPAC(2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide
SMILESCCN(Cc1ccccc1)C(=O)[C@H](C)Sc1nnnn1-c1cccc(Cl)c1
InChIInChI=1S/C19H20ClN5OS/c1-3-24(13-15-8-5-4-6-9-15)18(26)14(2)27-19-21-22-23-25(19)17-11-7-10-16(20)12-17/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKeyCRSSPQRIQQOVHS-AWEZNQCLSA-N
MW401.92 g/mol
LogP3.85
Rot. Bonds7

About (2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide

(2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide (PubChem CID 8859379) has the molecular formula C19H20ClN5OS and a molecular weight of 401.92 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide
PubChem CID8859379
Molecular FormulaC19H20ClN5OS
Molecular Weight401.92 g/mol
Exact Mass401.11
IUPAC Name(2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide
SMILESCCN(Cc1ccccc1)C(=O)[C@H](C)Sc1nnnn1-c1cccc(Cl)c1
InChIInChI=1S/C19H20ClN5OS/c1-3-24(13-15-8-5-4-6-9-15)18(26)14(2)27-19-21-22-23-25(19)17-11-7-10-16(20)12-17/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKeyCRSSPQRIQQOVHS-AWEZNQCLSA-N
XLogP3.85
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
CID 8860177
(2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2121300
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 8860215
1-(3-chlorophenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8859984
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 8858207
N-benzyl-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51140599
(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8859040
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8858909
(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 8858713
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234344
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide (CID 8859379) is (2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide is CCN(Cc1ccccc1)C(=O)[C@H](C)Sc1nnnn1-c1cccc(Cl)c1.
What is the InChIKey of (2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide?
The InChIKey is CRSSPQRIQQOVHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClN5OS/c1-3-24(13-15-8-5-4-6-9-15)18(26)14(2)27-19-21-22-23-25(19)17-11-7-10-16(20)12-17/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide?
(2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide has a molecular weight of 401.92 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide is sourced from PubChem (CID 8859379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).