[3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone

C16H23N3O3S2 — CID 72885028

IUPAC[3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
SMILESNCC1CCN(S(=O)(=O)c2cccc(C(=O)N3CCSCC3)c2)C1
InChIInChI=1S/C16H23N3O3S2/c17-11-13-4-5-19(12-13)24(21,22)15-3-1-2-14(10-15)16(20)18-6-8-23-9-7-18/h1-3,10,13H,4-9,11-12,17H2
InChIKeyDXAQPUBMOAPCEQ-UHFFFAOYSA-N
MW369.51 g/mol
LogP0.84
Rot. Bonds4

About [3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone

[3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone (PubChem CID 72885028) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is [3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
PubChem CID72885028
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name[3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
SMILESNCC1CCN(S(=O)(=O)c2cccc(C(=O)N3CCSCC3)c2)C1
InChIInChI=1S/C16H23N3O3S2/c17-11-13-4-5-19(12-13)24(21,22)15-3-1-2-14(10-15)16(20)18-6-8-23-9-7-18/h1-3,10,13H,4-9,11-12,17H2
InChIKeyDXAQPUBMOAPCEQ-UHFFFAOYSA-N
XLogP0.84
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 55749048
[3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone
CID 72852339
[3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone
CID 74246694
[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 70766156
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(cyclopropylmethyl)benzenesulfonamide
CID 119486514
[3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone
CID 72916871
azetidin-1-yl-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanone
CID 99938997
[1-(3-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971921
3-[4-(aminomethyl)piperidine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 119423037
[3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 97192984
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 119486439
azetidin-1-yl-[3-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]sulfonylphenyl]methanone
CID 99940561

Frequently Asked Questions

What is the IUPAC name of [3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone (CID 72885028) is [3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone is NCC1CCN(S(=O)(=O)c2cccc(C(=O)N3CCSCC3)c2)C1.
What is the InChIKey of [3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is DXAQPUBMOAPCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c17-11-13-4-5-19(12-13)24(21,22)15-3-1-2-14(10-15)16(20)18-6-8-23-9-7-18/h1-3,10,13H,4-9,11-12,17H2.
What are the key properties of [3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone?
[3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 369.51 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 72885028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).