5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide

C26H25ClN4O4S — CID 25188897

IUPAC5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(N)=O)[nH]c(C(=O)N(C)Cc3ccc4ncccc4c3Cl)c2C)c1
InChIInChI=1S/C26H25ClN4O4S/c1-14-10-15(2)12-18(11-14)36(34,35)24-16(3)22(30-23(24)25(28)32)26(33)31(4)13-17-7-8-20-19(21(17)27)6-5-9-29-20/h5-12,30H,13H2,1-4H3,(H2,28,32)
InChIKeyLBZTZMQDFARCSH-UHFFFAOYSA-N
MW525.03 g/mol
LogP4.35
Rot. Bonds6

About 5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide

5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide (PubChem CID 25188897) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is 5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
PubChem CID25188897
Molecular FormulaC26H25ClN4O4S
Molecular Weight525.03 g/mol
Exact Mass524.13
IUPAC Name5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(N)=O)[nH]c(C(=O)N(C)Cc3ccc4ncccc4c3Cl)c2C)c1
InChIInChI=1S/C26H25ClN4O4S/c1-14-10-15(2)12-18(11-14)36(34,35)24-16(3)22(30-23(24)25(28)32)26(33)31(4)13-17-7-8-20-19(21(17)27)6-5-9-29-20/h5-12,30H,13H2,1-4H3,(H2,28,32)
InChIKeyLBZTZMQDFARCSH-UHFFFAOYSA-N
XLogP4.35
TPSA126.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide (CID 25188897) is 5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(N)=O)[nH]c(C(=O)N(C)Cc3ccc4ncccc4c3Cl)c2C)c1.
What is the InChIKey of 5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is LBZTZMQDFARCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c1-14-10-15(2)12-18(11-14)36(34,35)24-16(3)22(30-23(24)25(28)32)26(33)31(4)13-17-7-8-20-19(21(17)27)6-5-9-29-20/h5-12,30H,13H2,1-4H3,(H2,28,32).
What are the key properties of 5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 525.03 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(5-chloroquinolin-6-yl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 25188897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).