2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide

C12H20N2O3S2 — CID 65104149

IUPAC2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
SMILESCC(C)(O)CNS(=O)(=O)CCSc1ccc(N)cc1
InChIInChI=1S/C12H20N2O3S2/c1-12(2,15)9-14-19(16,17)8-7-18-11-5-3-10(13)4-6-11/h3-6,14-15H,7-9,13H2,1-2H3
InChIKeyGRSPFCBSBFPRFQ-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.05
Rot. Bonds7

About 2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide

2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide (PubChem CID 65104149) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
PubChem CID65104149
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
SMILESCC(C)(O)CNS(=O)(=O)CCSc1ccc(N)cc1
InChIInChI=1S/C12H20N2O3S2/c1-12(2,15)9-14-19(16,17)8-7-18-11-5-3-10(13)4-6-11/h3-6,14-15H,7-9,13H2,1-2H3
InChIKeyGRSPFCBSBFPRFQ-UHFFFAOYSA-N
XLogP1.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide
CID 104827303
2-(4-aminophenyl)sulfanyl-N-[(2S)-1-hydroxybutan-2-yl]ethanesulfonamide
CID 107213650
N-[2-(4-aminophenyl)-2-hydroxypropyl]propane-1-sulfonamide
CID 57166423
2-(4-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
CID 82872802
4-(2-propan-2-ylsulfonylethylsulfanyl)aniline
CID 106725571
2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide
CID 106392094
1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea
CID 116645790
2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide
CID 83003734
2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide
CID 83012669
2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide
CID 106223717
N-(2-hydroxy-2-methylpropyl)-2-propan-2-yloxyethanesulfonamide
CID 79593878
1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol
CID 107212892

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide (CID 65104149) is 2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide is CC(C)(O)CNS(=O)(=O)CCSc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide?
The InChIKey is GRSPFCBSBFPRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c1-12(2,15)9-14-19(16,17)8-7-18-11-5-3-10(13)4-6-11/h3-6,14-15H,7-9,13H2,1-2H3.
What are the key properties of 2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide?
2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide has a molecular weight of 304.44 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide is sourced from PubChem (CID 65104149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).