5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole

C19H21NO5S — CID 102380945

IUPAC5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC3=C(C=C(C4(C)OCCO4)OC=C3)C2)cc1
InChIInChI=1S/C19H21NO5S/c1-14-3-5-17(6-4-14)26(21,22)20-12-15-7-8-23-18(11-16(15)13-20)19(2)24-9-10-25-19/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyMNGSFZJXTWHQAD-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.49
Rot. Bonds3

About 5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole

5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole (PubChem CID 102380945) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole.

Molecular Properties

Compound Name5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole
PubChem CID102380945
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC3=C(C=C(C4(C)OCCO4)OC=C3)C2)cc1
InChIInChI=1S/C19H21NO5S/c1-14-3-5-17(6-4-14)26(21,22)20-12-15-7-8-23-18(11-16(15)13-20)19(2)24-9-10-25-19/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyMNGSFZJXTWHQAD-UHFFFAOYSA-N
XLogP2.49
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole
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3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
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CID 100934368
6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole
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(2S)-2-methyl-4-(4-methylphenyl)sulfonylmorpholine-2-carboxamide
CID 95839416
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[3-iodo-5-(4-methylphenyl)sulfonyl-4,6-dihydrofuro[3,4-c]pyrrol-1-yl]-trimethylsilane
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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole?
The IUPAC name of 5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole (CID 102380945) is 5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole.
What is the SMILES notation for 5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole?
The canonical SMILES for 5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole is Cc1ccc(S(=O)(=O)N2CC3=C(C=C(C4(C)OCCO4)OC=C3)C2)cc1.
What is the InChIKey of 5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole?
The InChIKey is MNGSFZJXTWHQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-14-3-5-17(6-4-14)26(21,22)20-12-15-7-8-23-18(11-16(15)13-20)19(2)24-9-10-25-19/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of 5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole?
5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole has a molecular weight of 375.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3-dioxolan-2-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[4,5-c]pyrrole is sourced from PubChem (CID 102380945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).