2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide

C26H31N3O4S — CID 173480998

IUPAC2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide
SMILESCc1ccc(CN(C)C(=O)c2[nH]c(C(N)=O)c(S(=O)(=O)c3cc(C)cc(C)c3C)c2C)c(C)c1
InChIInChI=1S/C26H31N3O4S/c1-14-8-9-20(17(4)10-14)13-29(7)26(31)22-19(6)24(23(28-22)25(27)30)34(32,33)21-12-15(2)11-16(3)18(21)5/h8-12,28H,13H2,1-7H3,(H2,27,30)
InChIKeyICXKYEHHFQLMGN-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.07
Rot. Bonds6

About 2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide

2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide (PubChem CID 173480998) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide
PubChem CID173480998
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide
SMILESCc1ccc(CN(C)C(=O)c2[nH]c(C(N)=O)c(S(=O)(=O)c3cc(C)cc(C)c3C)c2C)c(C)c1
InChIInChI=1S/C26H31N3O4S/c1-14-8-9-20(17(4)10-14)13-29(7)26(31)22-19(6)24(23(28-22)25(27)30)34(32,33)21-12-15(2)11-16(3)18(21)5/h8-12,28H,13H2,1-7H3,(H2,27,30)
InChIKeyICXKYEHHFQLMGN-UHFFFAOYSA-N
XLogP4.07
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
CID 25187241
5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
CID 25188897
5-N-[(2-amino-5-fluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
CID 68704038
3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
CID 25188343
5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
CID 25187808
5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
CID 68699716
4-amino-N-[(2,4-dimethylphenyl)methyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 55161300
3-amino-N-[(2,4-dimethylphenyl)methyl]-N,3-dimethylbutanamide
CID 64685871
N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-5-sulfamoylbenzamide
CID 32895401
3-(carbamoylamino)-N-[(2,4-dimethylphenyl)methyl]-N-methylbenzamide
CID 9228041
N-[(2,4-dimethylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139140
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-N,4-dimethylbenzamide
CID 79763940

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide (CID 173480998) is 2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide is Cc1ccc(CN(C)C(=O)c2[nH]c(C(N)=O)c(S(=O)(=O)c3cc(C)cc(C)c3C)c2C)c(C)c1.
What is the InChIKey of 2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is ICXKYEHHFQLMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-14-8-9-20(17(4)10-14)13-29(7)26(31)22-19(6)24(23(28-22)25(27)30)34(32,33)21-12-15(2)11-16(3)18(21)5/h8-12,28H,13H2,1-7H3,(H2,27,30).
What are the key properties of 2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide?
2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 481.62 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2,4-dimethylphenyl)methyl]-2-N,3-dimethyl-4-(2,3,5-trimethylphenyl)sulfonyl-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 173480998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).