N-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C22H31NO3S — CID 15469696

IUPACN-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCOC(C=C)(C=C)[C@H](C(C)C)N(CC=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H31NO3S/c1-8-16-23(27(24,25)20-14-12-19(7)13-15-20)21(18(5)6)22(10-3,11-4)26-17-9-2/h8-15,18,21H,1-4,16-17H2,5-7H3/t21-/m0/s1
InChIKeyHHYZAIPDNDEQHZ-NRFANRHFSA-N
MW389.56 g/mol
LogP4.51
Rot. Bonds12

About N-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 15469696) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is N-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID15469696
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC NameN-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCOC(C=C)(C=C)[C@H](C(C)C)N(CC=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H31NO3S/c1-8-16-23(27(24,25)20-14-12-19(7)13-15-20)21(18(5)6)22(10-3,11-4)26-17-9-2/h8-15,18,21H,1-4,16-17H2,5-7H3/t21-/m0/s1
InChIKeyHHYZAIPDNDEQHZ-NRFANRHFSA-N
XLogP4.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 15469696) is N-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCOC(C=C)(C=C)[C@H](C(C)C)N(CC=C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is HHYZAIPDNDEQHZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-8-16-23(27(24,25)20-14-12-19(7)13-15-20)21(18(5)6)22(10-3,11-4)26-17-9-2/h8-15,18,21H,1-4,16-17H2,5-7H3/t21-/m0/s1.
What are the key properties of N-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 389.56 g/mol, XLogP of 4.51, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 15469696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).