3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide

C13H21N3O2S2 — CID 106327412

IUPAC3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
SMILESNCc1cccc(S(=O)(=O)NCCN2CCSCC2)c1
InChIInChI=1S/C13H21N3O2S2/c14-11-12-2-1-3-13(10-12)20(17,18)15-4-5-16-6-8-19-9-7-16/h1-3,10,15H,4-9,11,14H2
InChIKeyPHZAQCBPUVOPFY-UHFFFAOYSA-N
MW315.46 g/mol
LogP0.47
Rot. Bonds6

About 3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide

3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide (PubChem CID 106327412) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
PubChem CID106327412
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
SMILESNCc1cccc(S(=O)(=O)NCCN2CCSCC2)c1
InChIInChI=1S/C13H21N3O2S2/c14-11-12-2-1-3-13(10-12)20(17,18)15-4-5-16-6-8-19-9-7-16/h1-3,10,15H,4-9,11,14H2
InChIKeyPHZAQCBPUVOPFY-UHFFFAOYSA-N
XLogP0.47
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-2-methyl-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327381
3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106324544
4-(hydroxymethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327319
4-hydrazinyl-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106325962
2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea
CID 83116227
3-(aminomethyl)-2-methyl-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327376
3-(aminomethyl)-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61462673
3-(aminomethyl)-N-(cyclopropylmethyl)benzenesulfonamide
CID 16794301
5-(aminomethyl)-2-bromo-N-(2-thiomorpholin-4-ylethyl)furan-3-sulfonamide
CID 106327441
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055
3-(aminomethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106335796
2-amino-6-fluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106324656

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide (CID 106327412) is 3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide is NCc1cccc(S(=O)(=O)NCCN2CCSCC2)c1.
What is the InChIKey of 3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide?
The InChIKey is PHZAQCBPUVOPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c14-11-12-2-1-3-13(10-12)20(17,18)15-4-5-16-6-8-19-9-7-16/h1-3,10,15H,4-9,11,14H2.
What are the key properties of 3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide?
3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide has a molecular weight of 315.46 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 106327412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).