3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide

C12H21NO3S2 — CID 140561210

IUPAC3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide
SMILESCCC(O)C(c1ccsc1S(N)(=O)=O)[C@@H](C)CC
InChIInChI=1S/C12H21NO3S2/c1-4-8(3)11(10(14)5-2)9-6-7-17-12(9)18(13,15)16/h6-8,10-11,14H,4-5H2,1-3H3,(H2,13,15,16)/t8-,10?,11?/m0/s1
InChIKeyXHGPEASQRWUZKS-PUSIOWJLSA-N
MW291.44 g/mol
LogP2.30
Rot. Bonds6

About 3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide

3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide (PubChem CID 140561210) has the molecular formula C12H21NO3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide
PubChem CID140561210
Molecular FormulaC12H21NO3S2
Molecular Weight291.44 g/mol
Exact Mass291.10
IUPAC Name3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide
SMILESCCC(O)C(c1ccsc1S(N)(=O)=O)[C@@H](C)CC
InChIInChI=1S/C12H21NO3S2/c1-4-8(3)11(10(14)5-2)9-6-7-17-12(9)18(13,15)16/h6-8,10-11,14H,4-5H2,1-3H3,(H2,13,15,16)/t8-,10?,11?/m0/s1
InChIKeyXHGPEASQRWUZKS-PUSIOWJLSA-N
XLogP2.30
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide
CID 140561251
3-[(2S,3S)-1-hydroxy-3-methyl-1,1-diphenylpentan-2-yl]thiophene-2-sulfonamide
CID 140561234
3-(2-bromo-1-hydroxyethyl)thiophene-2-sulfonamide
CID 19370784
2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide
CID 140550987
1-(2-bromothiophen-3-yl)-2-methylbutan-1-ol
CID 164653946
2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide
CID 140550981
3-bromo-N-butan-2-yl-N-ethylthiophene-2-sulfonamide
CID 61456147
3-(hydroxymethyl)thiophene-2-sulfonamide
CID 10821609
3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]thiophene-2-sulfonamide
CID 10362565
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
(2R,3S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanamide
CID 95567579
3-dodecylthiophene-2-sulfonamide
CID 154311081

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide (CID 140561210) is 3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide is CCC(O)C(c1ccsc1S(N)(=O)=O)[C@@H](C)CC.
What is the InChIKey of 3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide?
The InChIKey is XHGPEASQRWUZKS-PUSIOWJLSA-N. The full InChI is InChI=1S/C12H21NO3S2/c1-4-8(3)11(10(14)5-2)9-6-7-17-12(9)18(13,15)16/h6-8,10-11,14H,4-5H2,1-3H3,(H2,13,15,16)/t8-,10?,11?/m0/s1.
What are the key properties of 3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide?
3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide has a molecular weight of 291.44 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 140561210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).