propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate

C22H29N3O6S — CID 26787033

IUPACpropan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1ccc(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H29N3O6S/c1-13(2)31-22(27)19-15(4)20(23-16(19)5)21(26)24-17-7-6-14(3)18(12-17)32(28,29)25-8-10-30-11-9-25/h6-7,12-13,23H,8-11H2,1-5H3,(H,24,26)
InChIKeyAYKFWTXQTREIGE-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.78
Rot. Bonds6

About propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate

propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 26787033) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID26787033
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Namepropan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1ccc(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H29N3O6S/c1-13(2)31-22(27)19-15(4)20(23-16(19)5)21(26)24-17-7-6-14(3)18(12-17)32(28,29)25-8-10-30-11-9-25/h6-7,12-13,23H,8-11H2,1-5H3,(H,24,26)
InChIKeyAYKFWTXQTREIGE-UHFFFAOYSA-N
XLogP2.78
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46472335
propan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 41321498
3-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 9183588
3,5-dimethyl-N-(4-methylphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059631
propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 78791899
N-(4-ethylphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059589
N-(4-ethoxyphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059597
N-(3-methoxyphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059573
2-chloro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3409401
3-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)thiophene-2-carboxamide
CID 25434857
propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26816678
3-ethyl-5-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide
CID 9183600

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate (CID 26787033) is propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate is Cc1ccc(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is AYKFWTXQTREIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-13(2)31-22(27)19-15(4)20(23-16(19)5)21(26)24-17-7-6-14(3)18(12-17)32(28,29)25-8-10-30-11-9-25/h6-7,12-13,23H,8-11H2,1-5H3,(H,24,26).
What are the key properties of propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 26787033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).