(2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

C18H18ClN5OS — CID 42497225

IUPAC(2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1cccc(-n2nnnc2S[C@@H](C)C(=O)Nc2ccccc2Cl)c1C
InChIInChI=1S/C18H18ClN5OS/c1-11-7-6-10-16(12(11)2)24-18(21-22-23-24)26-13(3)17(25)20-15-9-5-4-8-14(15)19/h4-10,13H,1-3H3,(H,20,25)/t13-/m0/s1
InChIKeyDWQTXRKKDLHMPI-ZDUSSCGKSA-N
MW387.90 g/mol
LogP4.05
Rot. Bonds5

About (2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 42497225) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is (2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID42497225
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC Name(2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1cccc(-n2nnnc2S[C@@H](C)C(=O)Nc2ccccc2Cl)c1C
InChIInChI=1S/C18H18ClN5OS/c1-11-7-6-10-16(12(11)2)24-18(21-22-23-24)26-13(3)17(25)20-15-9-5-4-8-14(15)19/h4-10,13H,1-3H3,(H,20,25)/t13-/m0/s1
InChIKeyDWQTXRKKDLHMPI-ZDUSSCGKSA-N
XLogP4.05
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42497224
(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 8797973
N-(2,4-dimethylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51236439
N-(2-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16650689
N-(2,5-dimethylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 46630197
(2S)-N-(2,5-dichlorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646712
(2S)-N-(2-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382865
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 16508706
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 51184636
(2S)-N-(2-fluorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646697
(2R)-N-(2-fluorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646698
(2R)-2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 42108952

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 42497225) is (2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1cccc(-n2nnnc2S[C@@H](C)C(=O)Nc2ccccc2Cl)c1C.
What is the InChIKey of (2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is DWQTXRKKDLHMPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c1-11-7-6-10-16(12(11)2)24-18(21-22-23-24)26-13(3)17(25)20-15-9-5-4-8-14(15)19/h4-10,13H,1-3H3,(H,20,25)/t13-/m0/s1.
What are the key properties of (2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 387.90 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 42497225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).