2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide

C20H21Cl2N5O3S2 — CID 5275197

IUPAC2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide
SMILESCC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(C)(=O)=O)cc2Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N5O3S2/c1-20(2,3)12-5-8-17(15(22)9-12)27-19(24-25-26-27)31-11-18(28)23-16-7-6-13(10-14(16)21)32(4,29)30/h5-10H,11H2,1-4H3,(H,23,28)
InChIKeyWDGALFMNQDRWDS-UHFFFAOYSA-N
MW514.46 g/mol
LogP4.40
Rot. Bonds6

About 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide (PubChem CID 5275197) has the molecular formula C20H21Cl2N5O3S2 and a molecular weight of 514.46 g/mol. Its IUPAC name is 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide
PubChem CID5275197
Molecular FormulaC20H21Cl2N5O3S2
Molecular Weight514.46 g/mol
Exact Mass513.05
IUPAC Name2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide
SMILESCC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(C)(=O)=O)cc2Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N5O3S2/c1-20(2,3)12-5-8-17(15(22)9-12)27-19(24-25-26-27)31-11-18(28)23-16-7-6-13(10-14(16)21)32(4,29)30/h5-10H,11H2,1-4H3,(H,23,28)
InChIKeyWDGALFMNQDRWDS-UHFFFAOYSA-N
XLogP4.40
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(2-chloro-4-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-chlorophenyl)acetamide
CID 5275183
N-(2-chloro-4-sulfamoyl-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 15956047
N-[4-(3-amino-3-methyl-but-1-ynyl)-2-chloro-phenyl]-2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 16077891
2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-sulfamoyl-phenyl)acetamide
CID 5275198
2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 16077821
2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]acetamide
CID 16077837
3-[4-[[2-[1-(4-Tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]prop-2-ynoic acid
CID 16077907
3-Butynamide, 4-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1H-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-N-(methylsulfonyl)-
CID 16077969
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-(2-chlorophenyl)acetamide
CID 44426018
2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-N-(2-chlorophenyl)acetamide
CID 44426019
2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-sulfamoyl-phenyl)acetamide
CID 44433024
Sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide
CID 53322477

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide (CID 5275197) is 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide is CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(C)(=O)=O)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide?
The InChIKey is WDGALFMNQDRWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O3S2/c1-20(2,3)12-5-8-17(15(22)9-12)27-19(24-25-26-27)31-11-18(28)23-16-7-6-13(10-14(16)21)32(4,29)30/h5-10H,11H2,1-4H3,(H,23,28).
What are the key properties of 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide?
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide has a molecular weight of 514.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 5275197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).