2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide

C14H24N2O2S2 — CID 104827303

IUPAC2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide
SMILESCC(NS(=O)(=O)CCSc1ccc(N)cc1)C(C)(C)C
InChIInChI=1S/C14H24N2O2S2/c1-11(14(2,3)4)16-20(17,18)10-9-19-13-7-5-12(15)6-8-13/h5-8,11,16H,9-10,15H2,1-4H3
InChIKeyOTDGVARRVRUBNC-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.71
Rot. Bonds6

About 2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide

2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide (PubChem CID 104827303) has the molecular formula C14H24N2O2S2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide
PubChem CID104827303
Molecular FormulaC14H24N2O2S2
Molecular Weight316.49 g/mol
Exact Mass316.13
IUPAC Name2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide
SMILESCC(NS(=O)(=O)CCSc1ccc(N)cc1)C(C)(C)C
InChIInChI=1S/C14H24N2O2S2/c1-11(14(2,3)4)16-20(17,18)10-9-19-13-7-5-12(15)6-8-13/h5-8,11,16H,9-10,15H2,1-4H3
InChIKeyOTDGVARRVRUBNC-UHFFFAOYSA-N
XLogP2.71
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.71
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

2-(2-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide
CID 104827317
2-(4-aminophenyl)sulfanyl-N-[(2S)-1-hydroxybutan-2-yl]ethanesulfonamide
CID 107213650
2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
CID 65104149
4-(2-propan-2-ylsulfonylethylsulfanyl)aniline
CID 106725571
2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide
CID 106223717
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-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide
CID 115985246
1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea
CID 116645790
2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide
CID 64600283
2-(4-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
CID 82872802
2-(4-aminophenyl)sulfanyl-N-ethyl-N-(2-methylbutyl)ethanesulfonamide
CID 79481705

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide (CID 104827303) is 2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide is CC(NS(=O)(=O)CCSc1ccc(N)cc1)C(C)(C)C.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide?
The InChIKey is OTDGVARRVRUBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S2/c1-11(14(2,3)4)16-20(17,18)10-9-19-13-7-5-12(15)6-8-13/h5-8,11,16H,9-10,15H2,1-4H3.
What are the key properties of 2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide?
2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide has a molecular weight of 316.49 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide is sourced from PubChem (CID 104827303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).