N-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide

C18H24N2O8S2 — CID 22971542

IUPACN-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide
SMILESCc1cccc(NC(=O)CS(O)(O)O)c1-c1c(C)cccc1NC(=O)CS(O)(O)O
InChIInChI=1S/C18H24N2O8S2/c1-11-5-3-7-13(19-15(21)9-29(23,24)25)17(11)18-12(2)6-4-8-14(18)20-16(22)10-30(26,27)28/h3-8,23-28H,9-10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyHNTGTUDCCJUNSU-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.29
Rot. Bonds7

About N-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide

N-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide (PubChem CID 22971542) has the molecular formula C18H24N2O8S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide.

Molecular Properties

Compound NameN-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide
PubChem CID22971542
Molecular FormulaC18H24N2O8S2
Molecular Weight460.53 g/mol
Exact Mass460.10
IUPAC NameN-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide
SMILESCc1cccc(NC(=O)CS(O)(O)O)c1-c1c(C)cccc1NC(=O)CS(O)(O)O
InChIInChI=1S/C18H24N2O8S2/c1-11-5-3-7-13(19-15(21)9-29(23,24)25)17(11)18-12(2)6-4-8-14(18)20-16(22)10-30(26,27)28/h3-8,23-28H,9-10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyHNTGTUDCCJUNSU-UHFFFAOYSA-N
XLogP4.29
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 54.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(2-acetamido-6-methylphenyl)-3-methylphenyl]acetamide
CID 22971546
N-[2-(2-amino-6-methylphenyl)-3-methylphenyl]acetamide
CID 135260414
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
2-(1-aminopropan-2-ylsulfonyl)-N-(2-methylphenyl)acetamide
CID 81187980
N-(2,3-dimethylphenyl)-2-hydroxyacetamide
CID 16769655
N-(2-iodophenyl)-2-methylsulfonylacetamide
CID 47207428
N'-(2,6-dimethylphenyl)-N-(2-methylphenyl)propanediamide
CID 108952911
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
2-(2-methylphenyl)-N-[2-[[2-(2-methylphenyl)acetyl]amino]phenyl]acetamide
CID 26164464
N-(2-chloro-3-methylphenyl)propanamide
CID 130161458
2-(2-aminoethylsulfonyl)-N-(2,6-dimethylphenyl)acetamide
CID 82179953
2-amino-N-[2-(2-methylanilino)-2-oxoethyl]acetamide
CID 60848997

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide?
The IUPAC name of N-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide (CID 22971542) is N-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide.
What is the SMILES notation for N-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide?
The canonical SMILES for N-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide is Cc1cccc(NC(=O)CS(O)(O)O)c1-c1c(C)cccc1NC(=O)CS(O)(O)O.
What is the InChIKey of N-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide?
The InChIKey is HNTGTUDCCJUNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O8S2/c1-11-5-3-7-13(19-15(21)9-29(23,24)25)17(11)18-12(2)6-4-8-14(18)20-16(22)10-30(26,27)28/h3-8,23-28H,9-10H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide?
N-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide has a molecular weight of 460.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-[2-methyl-6-[[2-(trihydroxy-λ4-sulfanyl)acetyl]amino]phenyl]phenyl]-2-(trihydroxy-λ4-sulfanyl)acetamide is sourced from PubChem (CID 22971542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).