S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate

C19H22ClN3O4S2 — CID 11662500

IUPACS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate
SMILESCc1cc(C)c(N(C)C(=O)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(C)c1
InChIInChI=1S/C19H22ClN3O4S2/c1-11-7-12(2)18(13(3)8-11)23(4)19(25)28-10-17(24)22-16-6-5-14(9-15(16)20)29(21,26)27/h5-9H,10H2,1-4H3,(H,22,24)(H2,21,26,27)
InChIKeyAGHMFOBRJGGWOS-UHFFFAOYSA-N
MW455.99 g/mol
LogP3.84
Rot. Bonds5

About S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate

S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate (PubChem CID 11662500) has the molecular formula C19H22ClN3O4S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate.

Molecular Properties

Compound NameS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate
PubChem CID11662500
Molecular FormulaC19H22ClN3O4S2
Molecular Weight455.99 g/mol
Exact Mass455.07
IUPAC NameS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate
SMILESCc1cc(C)c(N(C)C(=O)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(C)c1
InChIInChI=1S/C19H22ClN3O4S2/c1-11-7-12(2)18(13(3)8-11)23(4)19(25)28-10-17(24)22-16-6-5-14(9-15(16)20)29(21,26)27/h5-9H,10H2,1-4H3,(H,22,24)(H2,21,26,27)
InChIKeyAGHMFOBRJGGWOS-UHFFFAOYSA-N
XLogP3.84
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate?
The IUPAC name of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate (CID 11662500) is S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate.
What is the SMILES notation for S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate?
The canonical SMILES for S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate is Cc1cc(C)c(N(C)C(=O)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(C)c1.
What is the InChIKey of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate?
The InChIKey is AGHMFOBRJGGWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S2/c1-11-7-12(2)18(13(3)8-11)23(4)19(25)28-10-17(24)22-16-6-5-14(9-15(16)20)29(21,26)27/h5-9H,10H2,1-4H3,(H,22,24)(H2,21,26,27).
What are the key properties of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate?
S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate has a molecular weight of 455.99 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate is sourced from PubChem (CID 11662500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).