4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide

C28H47NO5S — CID 172518125

IUPAC4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide
SMILESC=CCN(C[C@H](OCCCC)[C@@H](OCCCC)[C@@H](C=C)OCCCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H47NO5S/c1-7-12-20-32-26(11-5)28(34-22-14-9-3)27(33-21-13-8-2)23-29(19-10-4)35(30,31)25-17-15-24(6)16-18-25/h10-11,15-18,26-28H,4-5,7-9,12-14,19-23H2,1-3,6H3/t26-,27+,28+/m1/s1
InChIKeyNWVUQUKIOMPNRF-PKTNWEFCSA-N
MW509.75 g/mol
LogP5.91
Rot. Bonds21

About 4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide

4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide (PubChem CID 172518125) has the molecular formula C28H47NO5S and a molecular weight of 509.75 g/mol. Its IUPAC name is 4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide
PubChem CID172518125
Molecular FormulaC28H47NO5S
Molecular Weight509.75 g/mol
Exact Mass509.32
IUPAC Name4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide
SMILESC=CCN(C[C@H](OCCCC)[C@@H](OCCCC)[C@@H](C=C)OCCCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H47NO5S/c1-7-12-20-32-26(11-5)28(34-22-14-9-3)27(33-21-13-8-2)23-29(19-10-4)35(30,31)25-17-15-24(6)16-18-25/h10-11,15-18,26-28H,4-5,7-9,12-14,19-23H2,1-3,6H3/t26-,27+,28+/m1/s1
InChIKeyNWVUQUKIOMPNRF-PKTNWEFCSA-N
XLogP5.91
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.75
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 101365461
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate
CID 44632313
N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 25016895
N-[(2R,3R)-2-hydroxy-3-(trimethylsilylmethyl)pent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 102473274
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 12062498
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-4-hexoxybenzamide
CID 4933660

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide (CID 172518125) is 4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide is C=CCN(C[C@H](OCCCC)[C@@H](OCCCC)[C@@H](C=C)OCCCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide?
The InChIKey is NWVUQUKIOMPNRF-PKTNWEFCSA-N. The full InChI is InChI=1S/C28H47NO5S/c1-7-12-20-32-26(11-5)28(34-22-14-9-3)27(33-21-13-8-2)23-29(19-10-4)35(30,31)25-17-15-24(6)16-18-25/h10-11,15-18,26-28H,4-5,7-9,12-14,19-23H2,1-3,6H3/t26-,27+,28+/m1/s1.
What are the key properties of 4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide?
4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide has a molecular weight of 509.75 g/mol, XLogP of 5.91, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide is sourced from PubChem (CID 172518125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).