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

C19H20Cl2N6O3S2 — CID 5275198

IUPAC2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-sulfamoylphenyl)acetamide
SMILESCC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N6O3S2/c1-19(2,3)11-4-7-16(14(21)8-11)27-18(24-25-26-27)31-10-17(28)23-15-6-5-12(9-13(15)20)32(22,29)30/h4-9H,10H2,1-3H3,(H,23,28)(H2,22,29,30)
InChIKeySGXGPYTZBKLAIU-UHFFFAOYSA-N
MW515.45 g/mol
LogP3.64
Rot. Bonds6

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

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-sulfamoylphenyl)acetamide (PubChem CID 5275198) has the molecular formula C19H20Cl2N6O3S2 and a molecular weight of 515.45 g/mol. Its IUPAC name is 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-sulfamoylphenyl)acetamide
PubChem CID5275198
Molecular FormulaC19H20Cl2N6O3S2
Molecular Weight515.45 g/mol
Exact Mass514.04
IUPAC Name2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-sulfamoylphenyl)acetamide
SMILESCC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N6O3S2/c1-19(2,3)11-4-7-16(14(21)8-11)27-18(24-25-26-27)31-10-17(28)23-15-6-5-12(9-13(15)20)32(22,29)30/h4-9H,10H2,1-3H3,(H,23,28)(H2,22,29,30)
InChIKeySGXGPYTZBKLAIU-UHFFFAOYSA-N
XLogP3.64
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
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
2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-methylsulfonyl-phenyl)acetamide
CID 5275197
N-(2-chloro-4-sulfamoyl-phenyl)-2-[1-(2,5-dichlorophenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11720172
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
N-(2-chloro-4-sulfamoyl-phenyl)-2-[1-(2,3-dichlorophenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 15956709
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-sulfamoylphenyl)acetamide (CID 5275198) is 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-sulfamoylphenyl)acetamide is CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(N)(=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-sulfamoylphenyl)acetamide?
The InChIKey is SGXGPYTZBKLAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O3S2/c1-19(2,3)11-4-7-16(14(21)8-11)27-18(24-25-26-27)31-10-17(28)23-15-6-5-12(9-13(15)20)32(22,29)30/h4-9H,10H2,1-3H3,(H,23,28)(H2,22,29,30).
What are the key properties of 2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-sulfamoylphenyl)acetamide?
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-sulfamoylphenyl)acetamide has a molecular weight of 515.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 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-sulfamoylphenyl)acetamide is sourced from PubChem (CID 5275198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).