(2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

C17H20N2O5S — CID 51230938

IUPAC(2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)c(C)c1
InChIInChI=1S/C17H20N2O5S/c1-12-3-4-16(13(2)9-12)24-17(20)15-10-14(11-18-15)25(21,22)19-5-7-23-8-6-19/h3-4,9-11,18H,5-8H2,1-2H3
InChIKeyIXJOJHVLXWCILC-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.87
Rot. Bonds4

About (2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

(2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 51230938) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID51230938
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name(2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)c(C)c1
InChIInChI=1S/C17H20N2O5S/c1-12-3-4-16(13(2)9-12)24-17(20)15-10-14(11-18-15)25(21,22)19-5-7-23-8-6-19/h3-4,9-11,18H,5-8H2,1-2H3
InChIKeyIXJOJHVLXWCILC-UHFFFAOYSA-N
XLogP1.87
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dimethylphenyl)methyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 55582668
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 55413631
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 32557563
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 55413160
(2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate
CID 7749830
N-(4-ethylphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18106133
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
N-[(4-fluoro-3-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18129849
N-(3-chloro-4-propan-2-yloxyphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 46423561
(3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 56528465
4-morpholin-4-ylsulfonyl-N-propyl-1H-pyrrole-2-carboxamide
CID 18104892
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 46659743

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 51230938) is (2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is Cc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is IXJOJHVLXWCILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-12-3-4-16(13(2)9-12)24-17(20)15-10-14(11-18-15)25(21,22)19-5-7-23-8-6-19/h3-4,9-11,18H,5-8H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
(2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 51230938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).