N-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide

C12H21NO4S2 — CID 100638536

IUPACN-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)[C@H](O)C[C@@H](CO)NS(=O)(=O)c1cccs1
InChIInChI=1S/C12H21NO4S2/c1-12(2,3)10(15)7-9(8-14)13-19(16,17)11-5-4-6-18-11/h4-6,9-10,13-15H,7-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyYBWPCYKSHNDGAA-VHSXEESVSA-N
MW307.44 g/mol
LogP1.18
Rot. Bonds6

About N-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide

N-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide (PubChem CID 100638536) has the molecular formula C12H21NO4S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is N-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide
PubChem CID100638536
Molecular FormulaC12H21NO4S2
Molecular Weight307.44 g/mol
Exact Mass307.09
IUPAC NameN-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)[C@H](O)C[C@@H](CO)NS(=O)(=O)c1cccs1
InChIInChI=1S/C12H21NO4S2/c1-12(2,3)10(15)7-9(8-14)13-19(16,17)11-5-4-6-18-11/h4-6,9-10,13-15H,7-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyYBWPCYKSHNDGAA-VHSXEESVSA-N
XLogP1.18
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,4S)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 124846112
N-(4-hydroxybutan-2-yl)thiophene-2-sulfonamide
CID 115477913
N-(1-iodo-3-methylbutan-2-yl)thiophene-2-sulfonamide
CID 107860243
tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 81003022
N-(1-hydroxy-2-methylbutan-2-yl)thiophene-2-sulfonamide
CID 64555451
N-(1-methoxypropan-2-yl)thiophene-2-sulfonamide
CID 3781964
N'-hydroxy-3-(thiophen-2-ylsulfonylamino)butanimidamide
CID 76934852
N-(1,3-dihydroxypropan-2-yl)-3-(thiophen-2-ylsulfonylamino)propanamide
CID 65315408
N-(dicyclopropylmethyl)thiophene-2-sulfonamide
CID 31846779
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid
CID 119199790
(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide (CID 100638536) is N-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide is CC(C)(C)[C@H](O)C[C@@H](CO)NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide?
The InChIKey is YBWPCYKSHNDGAA-VHSXEESVSA-N. The full InChI is InChI=1S/C12H21NO4S2/c1-12(2,3)10(15)7-9(8-14)13-19(16,17)11-5-4-6-18-11/h4-6,9-10,13-15H,7-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of N-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide?
N-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide has a molecular weight of 307.44 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-1,4-dihydroxy-5,5-dimethylhexan-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 100638536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).