4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine

C17H21ClN2O3S2 — CID 58324630

IUPAC4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine
SMILESCc1c(S(=O)(=O)N2CCC(N3CCOCC3)C2)sc2ccc(Cl)cc12
InChIInChI=1S/C17H21ClN2O3S2/c1-12-15-10-13(18)2-3-16(15)24-17(12)25(21,22)20-5-4-14(11-20)19-6-8-23-9-7-19/h2-3,10,14H,4-9,11H2,1H3
InChIKeyUNSSAUKVORLQCL-UHFFFAOYSA-N
MW400.95 g/mol
LogP2.96
Rot. Bonds3

About 4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine

4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine (PubChem CID 58324630) has the molecular formula C17H21ClN2O3S2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine.

Molecular Properties

Compound Name4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine
PubChem CID58324630
Molecular FormulaC17H21ClN2O3S2
Molecular Weight400.95 g/mol
Exact Mass400.07
IUPAC Name4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine
SMILESCc1c(S(=O)(=O)N2CCC(N3CCOCC3)C2)sc2ccc(Cl)cc12
InChIInChI=1S/C17H21ClN2O3S2/c1-12-15-10-13(18)2-3-16(15)24-17(12)25(21,22)20-5-4-14(11-20)19-6-8-23-9-7-19/h2-3,10,14H,4-9,11H2,1H3
InChIKeyUNSSAUKVORLQCL-UHFFFAOYSA-N
XLogP2.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine?
The IUPAC name of 4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine (CID 58324630) is 4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine.
What is the SMILES notation for 4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine?
The canonical SMILES for 4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine is Cc1c(S(=O)(=O)N2CCC(N3CCOCC3)C2)sc2ccc(Cl)cc12.
What is the InChIKey of 4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine?
The InChIKey is UNSSAUKVORLQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3S2/c1-12-15-10-13(18)2-3-16(15)24-17(12)25(21,22)20-5-4-14(11-20)19-6-8-23-9-7-19/h2-3,10,14H,4-9,11H2,1H3.
What are the key properties of 4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine?
4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine has a molecular weight of 400.95 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]pyrrolidin-3-yl]morpholine is sourced from PubChem (CID 58324630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).