4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide

C20H25N3O6S — CID 3618401

IUPAC4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H25N3O6S/c1-12-18(14(3)24)13(2)21-19(12)20(25)22-15-5-6-16(28-4)17(11-15)30(26,27)23-7-9-29-10-8-23/h5-6,11,21H,7-10H2,1-4H3,(H,22,25)
InChIKeyBGVNVSVKRWLYTI-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.12
Rot. Bonds6

About 4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 3618401) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID3618401
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H25N3O6S/c1-12-18(14(3)24)13(2)21-19(12)20(25)22-15-5-6-16(28-4)17(11-15)30(26,27)23-7-9-29-10-8-23/h5-6,11,21H,7-10H2,1-4H3,(H,22,25)
InChIKeyBGVNVSVKRWLYTI-UHFFFAOYSA-N
XLogP2.12
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 3618401) is 4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is COc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is BGVNVSVKRWLYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-12-18(14(3)24)13(2)21-19(12)20(25)22-15-5-6-16(28-4)17(11-15)30(26,27)23-7-9-29-10-8-23/h5-6,11,21H,7-10H2,1-4H3,(H,22,25).
What are the key properties of 4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3618401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).