N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C20H21NO4S2 — CID 11003970

IUPACN-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=C=C(CN(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO4S2/c1-4-15-21(27(24,25)20-13-11-17(3)12-14-20)16-18(5-2)26(22,23)19-9-7-6-8-10-19/h4,6-14H,1-2,15-16H2,3H3
InChIKeyPOKSOWZWQWOZTF-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.31
Rot. Bonds8

About N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 11003970) has the molecular formula C20H21NO4S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID11003970
Molecular FormulaC20H21NO4S2
Molecular Weight403.53 g/mol
Exact Mass403.09
IUPAC NameN-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=C=C(CN(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO4S2/c1-4-15-21(27(24,25)20-13-11-17(3)12-14-20)16-18(5-2)26(22,23)19-9-7-6-8-10-19/h4,6-14H,1-2,15-16H2,3H3
InChIKeyPOKSOWZWQWOZTF-UHFFFAOYSA-N
XLogP3.31
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 102175793
N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 11517249
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 2482590
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 25016895
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
N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide
CID 46192647
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate
CID 44632313

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 11003970) is N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=C=C(CN(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is POKSOWZWQWOZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S2/c1-4-15-21(27(24,25)20-13-11-17(3)12-14-20)16-18(5-2)26(22,23)19-9-7-6-8-10-19/h4,6-14H,1-2,15-16H2,3H3.
What are the key properties of N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 403.53 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 11003970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).