2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C20H22N6O3S2 — CID 2105106

IUPAC2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H22N6O3S2/c1-15-6-2-3-7-18(15)26-20(22-23-24-26)30-14-19(27)21-16-8-10-17(11-9-16)31(28,29)25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3,(H,21,27)
InChIKeyNOPWHSVMAICHPT-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.49
Rot. Bonds7

About 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 2105106) has the molecular formula C20H22N6O3S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID2105106
Molecular FormulaC20H22N6O3S2
Molecular Weight458.57 g/mol
Exact Mass458.12
IUPAC Name2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H22N6O3S2/c1-15-6-2-3-7-18(15)26-20(22-23-24-26)30-14-19(27)21-16-8-10-17(11-9-16)31(28,29)25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3,(H,21,27)
InChIKeyNOPWHSVMAICHPT-UHFFFAOYSA-N
XLogP2.49
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chloro-4-sulfamoyl-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 15956047
N-[4-(4-Methyl-piperidine-1-sulfonyl)-phenyl]-2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 654320
N-(2-methylphenyl)-3-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]propanamide
CID 851332
N-(2-methylphenyl)-2-({1-[2-(methylthio)phenyl]-1H-tetrazol-5-yl}thio)acetamide
CID 1294921
4-Methyl-N-[2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethyl]-benzenesulfonamide
CID 1610590
N-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-4-methylbenzenesulfonamide
CID 1814758
N-[3-(dimethylsulfamoyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 4107072
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 5165692
N-(2-methyl-4-sulfamoyl-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11640879
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4289124
1-(4-Tetrazol-1-yl-benzenesulfonyl)-piperidine-3-carboxylic acid o-tolylamide
CID 3214822
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3903480

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 2105106) is 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is NOPWHSVMAICHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S2/c1-15-6-2-3-7-18(15)26-20(22-23-24-26)30-14-19(27)21-16-8-10-17(11-9-16)31(28,29)25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3,(H,21,27).
What are the key properties of 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 458.57 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 2105106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).