[5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol

C14H19ClN2O4S — CID 137336736

IUPAC[5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CC2CNCC2(CO)C1
InChIInChI=1S/C14H19ClN2O4S/c1-21-12-3-2-11(15)4-13(12)22(19,20)17-6-10-5-16-7-14(10,8-17)9-18/h2-4,10,16,18H,5-9H2,1H3
InChIKeyZKZACOINTMRCAC-UHFFFAOYSA-N
MW346.84 g/mol
LogP0.55
Rot. Bonds4

About [5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol

[5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 137336736) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is [5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
PubChem CID137336736
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Name[5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CC2CNCC2(CO)C1
InChIInChI=1S/C14H19ClN2O4S/c1-21-12-3-2-11(15)4-13(12)22(19,20)17-6-10-5-16-7-14(10,8-17)9-18/h2-4,10,16,18H,5-9H2,1H3
InChIKeyZKZACOINTMRCAC-UHFFFAOYSA-N
XLogP0.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aS)-5-(5-chloro-2-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 162636213
1-(5-chloro-2-methoxyphenyl)sulfonyl-2,5-dihydropyrrole
CID 3291316
[(1S,5S,6R,7R)-3-(5-chloro-2-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 154823478
(3R,4R)-4-amino-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-ol;hydrochloride
CID 154911275
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
(3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 133114332
N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
CID 137337028
2-(5-chloro-2-methoxyphenyl)sulfonyl-2,9-diazaspiro[4.5]decane;hydrochloride
CID 154887610
4-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 1106586
4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
CID 5201304
4-(5-chloro-2-methoxyphenyl)sulfonylthiomorpholine
CID 27241340
(3R)-3-tert-butylsulfonyl-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidine
CID 97427292

Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol (CID 137336736) is [5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol is COc1ccc(Cl)cc1S(=O)(=O)N1CC2CNCC2(CO)C1.
What is the InChIKey of [5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is ZKZACOINTMRCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-21-12-3-2-11(15)4-13(12)22(19,20)17-6-10-5-16-7-14(10,8-17)9-18/h2-4,10,16,18H,5-9H2,1H3.
What are the key properties of [5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
[5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 346.84 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 137336736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).