4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide

C20H29NO3S — CID 134837932

IUPAC4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide
SMILESC#CC[C@@H](C(C)C)N([C@H](C=C)OC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H29NO3S/c1-8-10-19(15(3)4)21(20(9-2)24-16(5)6)25(22,23)18-13-11-17(7)12-14-18/h1,9,11-16,19-20H,2,10H2,3-7H3/t19-,20-/m0/s1
InChIKeyZSBAPAUGGCPXEO-PMACEKPBSA-N
MW363.52 g/mol
LogP3.97
Rot. Bonds9

About 4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide

4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide (PubChem CID 134837932) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is 4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide
PubChem CID134837932
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Name4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide
SMILESC#CC[C@@H](C(C)C)N([C@H](C=C)OC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H29NO3S/c1-8-10-19(15(3)4)21(20(9-2)24-16(5)6)25(22,23)18-13-11-17(7)12-14-18/h1,9,11-16,19-20H,2,10H2,3-7H3/t19-,20-/m0/s1
InChIKeyZSBAPAUGGCPXEO-PMACEKPBSA-N
XLogP3.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 11356829
N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide
CID 11323767
4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
CID 86604885
[(3R)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379051
[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379050
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
4-methyl-N-(2-phenylethyl)-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide
CID 11223942
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
N-ethynyl-4-methyl-N-propylbenzenesulfonamide
CID 12982566
4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 42599302
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide (CID 134837932) is 4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide is C#CC[C@@H](C(C)C)N([C@H](C=C)OC(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide?
The InChIKey is ZSBAPAUGGCPXEO-PMACEKPBSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-8-10-19(15(3)4)21(20(9-2)24-16(5)6)25(22,23)18-13-11-17(7)12-14-18/h1,9,11-16,19-20H,2,10H2,3-7H3/t19-,20-/m0/s1.
What are the key properties of 4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide?
4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide has a molecular weight of 363.52 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide is sourced from PubChem (CID 134837932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).