N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide

C22H23N3O5S4 — CID 21057183

IUPACN-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3NC(=O)CS(C)(=O)=O)c2)c(SC)s1
InChIInChI=1S/C22H23N3O5S4/c1-13-6-4-9-16(25-19(26)12-33(3,27)28)20(13)14-7-5-8-15(10-14)34(29,30)18-11-17(21(23)24)32-22(18)31-2/h4-11H,12H2,1-3H3,(H3,23,24)(H,25,26)
InChIKeyYXZFTTDBDFNQJY-UHFFFAOYSA-N
MW537.71 g/mol
LogP3.55
Rot. Bonds8

About N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide

N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide (PubChem CID 21057183) has the molecular formula C22H23N3O5S4 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide
PubChem CID21057183
Molecular FormulaC22H23N3O5S4
Molecular Weight537.71 g/mol
Exact Mass537.05
IUPAC NameN-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3NC(=O)CS(C)(=O)=O)c2)c(SC)s1
InChIInChI=1S/C22H23N3O5S4/c1-13-6-4-9-16(25-19(26)12-33(3,27)28)20(13)14-7-5-8-15(10-14)34(29,30)18-11-17(21(23)24)32-22(18)31-2/h4-11H,12H2,1-3H3,(H3,23,24)(H,25,26)
InChIKeyYXZFTTDBDFNQJY-UHFFFAOYSA-N
XLogP3.55
TPSA147.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide (CID 21057183) is N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3NC(=O)CS(C)(=O)=O)c2)c(SC)s1.
What is the InChIKey of N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide?
The InChIKey is YXZFTTDBDFNQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S4/c1-13-6-4-9-16(25-19(26)12-33(3,27)28)20(13)14-7-5-8-15(10-14)34(29,30)18-11-17(21(23)24)32-22(18)31-2/h4-11H,12H2,1-3H3,(H3,23,24)(H,25,26).
What are the key properties of N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide?
N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide has a molecular weight of 537.71 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 21057183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).