4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide

C11H18N2O2S — CID 163446089

IUPAC4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide
SMILESCC[C@H](C)c1cc(S(=O)(=O)NC)ccc1N
InChIInChI=1S/C11H18N2O2S/c1-4-8(2)10-7-9(5-6-11(10)12)16(14,15)13-3/h5-8,13H,4,12H2,1-3H3/t8-/m0/s1
InChIKeyBCQMWNBSVVNVKD-QMMMGPOBSA-N
MW242.34 g/mol
LogP1.69
Rot. Bonds4

About 4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide

4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide (PubChem CID 163446089) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide
PubChem CID163446089
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide
SMILESCC[C@H](C)c1cc(S(=O)(=O)NC)ccc1N
InChIInChI=1S/C11H18N2O2S/c1-4-8(2)10-7-9(5-6-11(10)12)16(14,15)13-3/h5-8,13H,4,12H2,1-3H3/t8-/m0/s1
InChIKeyBCQMWNBSVVNVKD-QMMMGPOBSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide
CID 82899814
4-amino-N-methyl-3-propan-2-ylsulfanylbenzenesulfonamide
CID 82901190
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
4-amino-N-methyl-3-(2-propan-2-yloxyethoxy)benzenesulfonamide
CID 82901458
4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide
CID 82899124
4-amino-N-methyl-3-[pentyl(propan-2-yl)amino]benzenesulfonamide
CID 82899358
4-amino-3-(dipropylamino)-N-methylbenzenesulfonamide
CID 82898904
4-amino-3-(2-ethylhexylamino)-N-methylbenzenesulfonamide
CID 107819850
4-amino-N-methyl-3-[methyl(3-methylbutyl)amino]benzenesulfonamide
CID 82899686
4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide
CID 82901625
4-amino-3-(2-hydroxyethylsulfanyl)-N-methylbenzenesulfonamide
CID 82901119
4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide
CID 106022586

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide (CID 163446089) is 4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide is CC[C@H](C)c1cc(S(=O)(=O)NC)ccc1N.
What is the InChIKey of 4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide?
The InChIKey is BCQMWNBSVVNVKD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-8(2)10-7-9(5-6-11(10)12)16(14,15)13-3/h5-8,13H,4,12H2,1-3H3/t8-/m0/s1.
What are the key properties of 4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide?
4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 242.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 163446089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).