4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide

C12H20N2O3S — CID 104980890

IUPAC4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide
SMILESCC[C@@H](CO)NC(C)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H20N2O3S/c1-3-11(8-15)14-9(2)10-4-6-12(7-5-10)18(13,16)17/h4-7,9,11,14-15H,3,8H2,1-2H3,(H2,13,16,17)/t9?,11-/m0/s1
InChIKeyBIFSQPQTZHWDER-UMJHXOGRSA-N
MW272.37 g/mol
LogP0.76
Rot. Bonds6

About 4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide

4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 104980890) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID104980890
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide
SMILESCC[C@@H](CO)NC(C)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H20N2O3S/c1-3-11(8-15)14-9(2)10-4-6-12(7-5-10)18(13,16)17/h4-7,9,11,14-15H,3,8H2,1-2H3,(H2,13,16,17)/t9?,11-/m0/s1
InChIKeyBIFSQPQTZHWDER-UMJHXOGRSA-N
XLogP0.76
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-methylsulfonylphenyl)ethylamino]butan-1-ol
CID 43207170
(2R)-2-[1-(4-methylsulfonylphenyl)ethylamino]butan-1-ol
CID 103922580
(2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol
CID 28723516
4-[1-(1-methoxypropan-2-ylamino)ethyl]benzenesulfonamide
CID 43758356
(2R)-2-[1-(4-propylphenyl)ethylamino]butan-1-ol
CID 113352326
4-[1-(pent-4-en-2-ylamino)ethyl]benzenesulfonamide
CID 115898648
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]butan-1-ol
CID 43207200
(2R)-2-[1-(4-butylphenyl)ethylamino]butan-1-ol
CID 103922455
(2R)-2-[1-(3,4-dimethylphenyl)ethylamino]butan-1-ol
CID 103922500
4-[1-(sulfamoylamino)ethyl]benzenesulfonamide
CID 112684101
(2S)-2-[1-(4-propoxyphenyl)ethylamino]butan-1-ol
CID 104980899
(2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol
CID 103949550

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide (CID 104980890) is 4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide is CC[C@@H](CO)NC(C)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is BIFSQPQTZHWDER-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-11(8-15)14-9(2)10-4-6-12(7-5-10)18(13,16)17/h4-7,9,11,14-15H,3,8H2,1-2H3,(H2,13,16,17)/t9?,11-/m0/s1.
What are the key properties of 4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide?
4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 104980890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).