[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

C19H22N2O6S3 — CID 55413631

IUPAC[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1
InChIInChI=1S/C19H22N2O6S3/c1-25-17-10-13(19-28-8-9-29-19)2-3-16(17)27-18(22)15-11-14(12-20-15)30(23,24)21-4-6-26-7-5-21/h2-3,10-12,19-20H,4-9H2,1H3
InChIKeyYCOCQQDDZIUPPS-UHFFFAOYSA-N
MW470.59 g/mol
LogP2.74
Rot. Bonds6

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 55413631) has the molecular formula C19H22N2O6S3 and a molecular weight of 470.59 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID55413631
Molecular FormulaC19H22N2O6S3
Molecular Weight470.59 g/mol
Exact Mass470.06
IUPAC Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1
InChIInChI=1S/C19H22N2O6S3/c1-25-17-10-13(19-28-8-9-29-19)2-3-16(17)27-18(22)15-11-14(12-20-15)30(23,24)21-4-6-26-7-5-21/h2-3,10-12,19-20H,4-9H2,1H3
InChIKeyYCOCQQDDZIUPPS-UHFFFAOYSA-N
XLogP2.74
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 51230938
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16561360
N-(2-methoxydibenzofuran-3-yl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 36671668
(4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 8868752
N-(4-ethylphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18106133
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18104587
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 39996083
[2-(4-fluorophenyl)morpholin-4-yl]-(4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone
CID 55564425
(2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
CID 16572627
(4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7936821
N-butan-2-yl-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 47092131

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 55413631) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is COc1cc(C2SCCS2)ccc1OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is YCOCQQDDZIUPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S3/c1-25-17-10-13(19-28-8-9-29-19)2-3-16(17)27-18(22)15-11-14(12-20-15)30(23,24)21-4-6-26-7-5-21/h2-3,10-12,19-20H,4-9H2,1H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 470.59 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55413631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).