1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid

C45H57NO10S3 — CID 160662121

IUPAC1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid
SMILESCC#CCCc1ccc(S(=O)(=O)C(C)CC)cc1.CC#CCc1ccc(S(=O)(=O)C(C)(CC)C(=O)NO)cc1.CC#CCc1ccc(S(=O)(=O)C(C)(CC)C(=O)O)cc1
InChIInChI=1S/C15H19NO4S.C15H18O4S.C15H20O2S/c1-4-6-7-12-8-10-13(11-9-12)21(19,20)15(3,5-2)14(17)16-18;1-4-6-7-12-8-10-13(11-9-12)20(18,19)15(3,5-2)14(16)17;1-4-6-7-8-14-9-11-15(12-10-14)18(16,17)13(3)5-2/h8-11,18H,5,7H2,1-3H3,(H,16,17);8-11H,5,7H2,1-3H3,(H,16,17);9-13H,5,7-8H2,1-3H3
InChIKeyRLUSLNUXWCHOCR-UHFFFAOYSA-N
MW868.15 g/mol
LogP7.19
Rot. Bonds15

About 1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid

1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid (PubChem CID 160662121) has the molecular formula C45H57NO10S3 and a molecular weight of 868.15 g/mol. Its IUPAC name is 1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid.

Molecular Properties

Compound Name1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid
PubChem CID160662121
Molecular FormulaC45H57NO10S3
Molecular Weight868.15 g/mol
Exact Mass867.31
IUPAC Name1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid
SMILESCC#CCCc1ccc(S(=O)(=O)C(C)CC)cc1.CC#CCc1ccc(S(=O)(=O)C(C)(CC)C(=O)NO)cc1.CC#CCc1ccc(S(=O)(=O)C(C)(CC)C(=O)O)cc1
InChIInChI=1S/C15H19NO4S.C15H18O4S.C15H20O2S/c1-4-6-7-12-8-10-13(11-9-12)21(19,20)15(3,5-2)14(17)16-18;1-4-6-7-12-8-10-13(11-9-12)20(18,19)15(3,5-2)14(16)17;1-4-6-7-8-14-9-11-15(12-10-14)18(16,17)13(3)5-2/h8-11,18H,5,7H2,1-3H3,(H,16,17);8-11H,5,7H2,1-3H3,(H,16,17);9-13H,5,7-8H2,1-3H3
InChIKeyRLUSLNUXWCHOCR-UHFFFAOYSA-N
XLogP7.19
TPSA189.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.15
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene
CID 20736315
1-pent-3-ynyl-4-propan-2-ylsulfonylbenzene
CID 83927091
3-[4-[1-(diethylamino)ethoxy]phenyl]-2-(4-ethoxyphenyl)sulfonyl-N-hydroxy-2-methylpropanamide
CID 18431233
2-(4-ethylphenyl)sulfonylpropanoic acid
CID 82020942
2-but-2-ynyl-N-hydroxy-2-(4-methoxyphenyl)sulfonylhex-4-ynamide
CID 54254517
1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea
CID 110776126
(2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide
CID 57402753
2-(4-bromophenyl)sulfonyl-N-[(2R)-2-(ethylamino)propyl]-2-methylpropanamide
CID 120651607
2-(4-ethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propanamide
CID 45357244
1-tert-butylsulfonyl-4-propylbenzene
CID 20680785
N-hydroxy-4-(4-methoxyphenyl)-2-methyl-2-methylsulfonylbutanamide
CID 56951127
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid?
The IUPAC name of 1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid (CID 160662121) is 1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid.
What is the SMILES notation for 1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid?
The canonical SMILES for 1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid is CC#CCCc1ccc(S(=O)(=O)C(C)CC)cc1.CC#CCc1ccc(S(=O)(=O)C(C)(CC)C(=O)NO)cc1.CC#CCc1ccc(S(=O)(=O)C(C)(CC)C(=O)O)cc1.
What is the InChIKey of 1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid?
The InChIKey is RLUSLNUXWCHOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S.C15H18O4S.C15H20O2S/c1-4-6-7-12-8-10-13(11-9-12)21(19,20)15(3,5-2)14(17)16-18;1-4-6-7-12-8-10-13(11-9-12)20(18,19)15(3,5-2)14(16)17;1-4-6-7-8-14-9-11-15(12-10-14)18(16,17)13(3)5-2/h8-11,18H,5,7H2,1-3H3,(H,16,17);8-11H,5,7H2,1-3H3,(H,16,17);9-13H,5,7-8H2,1-3H3.
What are the key properties of 1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid?
1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid has a molecular weight of 868.15 g/mol, XLogP of 7.19, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfonyl-4-pent-3-ynylbenzene;2-(4-but-2-ynylphenyl)sulfonyl-N-hydroxy-2-methylbutanamide;2-(4-but-2-ynylphenyl)sulfonyl-2-methylbutanoic acid is sourced from PubChem (CID 160662121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).