1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide

C12H18N2O2S2 — CID 107294786

IUPAC1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide
SMILESNc1ccccc1CS(=O)(=O)NCC1CCSC1
InChIInChI=1S/C12H18N2O2S2/c13-12-4-2-1-3-11(12)9-18(15,16)14-7-10-5-6-17-8-10/h1-4,10,14H,5-9,13H2
InChIKeyLMSLRAYULWDPEW-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.44
Rot. Bonds5

About 1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide

1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide (PubChem CID 107294786) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide
PubChem CID107294786
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide
SMILESNc1ccccc1CS(=O)(=O)NCC1CCSC1
InChIInChI=1S/C12H18N2O2S2/c13-12-4-2-1-3-11(12)9-18(15,16)14-7-10-5-6-17-8-10/h1-4,10,14H,5-9,13H2
InChIKeyLMSLRAYULWDPEW-UHFFFAOYSA-N
XLogP1.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-((1-Pyrrolidinylsulfonyl)methyl)benzenamine
CID 11184058
2-(Methanesulfinylmethyl)aniline
CID 13350293
N-[2-(aminomethyl)phenyl]Methanesulfonamide
CID 16772234
4-Fluoro-2-(methanesulfonylmethyl)aniline
CID 61024564
4-Amino-N-methylbenzenemethanesulfonamide
CID 2778131
(2-Aminophenyl)methanesulfonamide
CID 13266254
2-(Methanesulfonylmethyl)aniline
CID 21643151
N-[2-(aminomethyl)phenyl]methanesulfonamide hydrochloride
CID 42937262
3-[(2-Methylpropane-2-sulfonyl)methyl]aniline
CID 43444396
3-[(Cyclohexanesulfonyl)methyl]aniline
CID 51889996
3-{[(4-Methylphenyl)amino]sulfonyl}thiolane-1,1-dione
CID 3152344
N-[4-(aminomethyl)phenyl]ethane-1-sulfonamide
CID 10892792

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide?
The IUPAC name of 1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide (CID 107294786) is 1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide is Nc1ccccc1CS(=O)(=O)NCC1CCSC1.
What is the InChIKey of 1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide?
The InChIKey is LMSLRAYULWDPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c13-12-4-2-1-3-11(12)9-18(15,16)14-7-10-5-6-17-8-10/h1-4,10,14H,5-9,13H2.
What are the key properties of 1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide?
1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide has a molecular weight of 286.42 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-N-(thiolan-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 107294786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).