N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide

C21H21NO4S2 — CID 11517249

IUPACN-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CCC(=C=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO4S2/c1-4-16-22(28(25,26)21-13-11-18(3)12-14-21)17-15-19(5-2)27(23,24)20-9-7-6-8-10-20/h1,6-14H,2,15-17H2,3H3
InChIKeyGCCFTOPSFCBEPR-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.15
Rot. Bonds8

About N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide

N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 11517249) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
PubChem CID11517249
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC NameN-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CCC(=C=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO4S2/c1-4-16-22(28(25,26)21-13-11-18(3)12-14-21)17-15-19(5-2)27(23,24)20-9-7-6-8-10-20/h1,6-14H,2,15-17H2,3H3
InChIKeyGCCFTOPSFCBEPR-UHFFFAOYSA-N
XLogP3.15
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide
CID 11627480
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11003970
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide
CID 46192647
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135038237
4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 102243154
7-iodohepta-1,2-dien-3-ylsulfonylbenzene
CID 15751078
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide (CID 11517249) is N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide is C#CCN(CCC(=C=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is GCCFTOPSFCBEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-4-16-22(28(25,26)21-13-11-18(3)12-14-21)17-15-19(5-2)27(23,24)20-9-7-6-8-10-20/h1,6-14H,2,15-17H2,3H3.
What are the key properties of N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 415.54 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 11517249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).