4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide

C12H15NO2S — CID 86604885

IUPAC4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
SMILESC#CC[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO2S/c1-4-5-11(3)13-16(14,15)12-8-6-10(2)7-9-12/h1,6-9,11,13H,5H2,2-3H3/t11-/m0/s1
InChIKeyPGUSNHZTOZHCTE-NSHDSACASA-N
MW237.32 g/mol
LogP1.69
Rot. Bonds4

About 4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide

4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide (PubChem CID 86604885) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
PubChem CID86604885
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
SMILESC#CC[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO2S/c1-4-5-11(3)13-16(14,15)12-8-6-10(2)7-9-12/h1,6-9,11,13H,5H2,2-3H3/t11-/m0/s1
InChIKeyPGUSNHZTOZHCTE-NSHDSACASA-N
XLogP1.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide
CID 115662676
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
4-methyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711650
N-but-3-yn-2-yl-4-methylbenzenesulfonamide
CID 101246920
4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide
CID 78142014
N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide
CID 114294982
N-[(2S)-hex-5-en-2-yl]-4-methylbenzenesulfonamide
CID 102308151
N-[(2R)-5-(diethylamino)pentan-2-yl]-4-methylbenzenesulfonamide
CID 40537050
3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid
CID 139490787
N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide
CID 154710736
3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide
CID 115662693

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide (CID 86604885) is 4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide is C#CC[C@H](C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide?
The InChIKey is PGUSNHZTOZHCTE-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO2S/c1-4-5-11(3)13-16(14,15)12-8-6-10(2)7-9-12/h1,6-9,11,13H,5H2,2-3H3/t11-/m0/s1.
What are the key properties of 4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide?
4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide has a molecular weight of 237.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide is sourced from PubChem (CID 86604885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).