N-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide

C28H26N2O5S2 — CID 51050309

IUPACN-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide
SMILESCC#CCN(CCCC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H26N2O5S2/c1-2-3-20-29(36(32,33)24-14-6-4-7-15-24)21-12-19-28(31)27-22-23-13-10-11-18-26(23)30(27)37(34,35)25-16-8-5-9-17-25/h4-11,13-18,22H,12,19-21H2,1H3
InChIKeyVQSKZIPYZDHASP-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.56
Rot. Bonds10

About N-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide

N-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide (PubChem CID 51050309) has the molecular formula C28H26N2O5S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide
PubChem CID51050309
Molecular FormulaC28H26N2O5S2
Molecular Weight534.66 g/mol
Exact Mass534.13
IUPAC NameN-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide
SMILESCC#CCN(CCCC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H26N2O5S2/c1-2-3-20-29(36(32,33)24-14-6-4-7-15-24)21-12-19-28(31)27-22-23-13-10-11-18-26(23)30(27)37(34,35)25-16-8-5-9-17-25/h4-11,13-18,22H,12,19-21H2,1H3
InChIKeyVQSKZIPYZDHASP-UHFFFAOYSA-N
XLogP4.56
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide?
The IUPAC name of N-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide (CID 51050309) is N-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide.
What is the SMILES notation for N-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide?
The canonical SMILES for N-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide is CC#CCN(CCCC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide?
The InChIKey is VQSKZIPYZDHASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S2/c1-2-3-20-29(36(32,33)24-14-6-4-7-15-24)21-12-19-28(31)27-22-23-13-10-11-18-26(23)30(27)37(34,35)25-16-8-5-9-17-25/h4-11,13-18,22H,12,19-21H2,1H3.
What are the key properties of N-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide?
N-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide has a molecular weight of 534.66 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(benzenesulfonyl)indol-2-yl]-4-oxobutyl]-N-but-2-ynylbenzenesulfonamide is sourced from PubChem (CID 51050309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).