N-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide

C29H30N2O3S2 — CID 11734047

IUPACN-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide
SMILESCCSCC(=O)N(/C=C\CCc1cc2ccccc2n1S(=O)(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H30N2O3S2/c1-2-35-23-29(32)30(22-24-13-5-3-6-14-24)20-12-11-16-26-21-25-15-9-10-19-28(25)31(26)36(33,34)27-17-7-4-8-18-27/h3-10,12-15,17-21H,2,11,16,22-23H2,1H3/b20-12-
InChIKeyCKNGTVVWASWQLE-NDENLUEZSA-N
MW518.70 g/mol
LogP6.11
Rot. Bonds11

About N-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide

N-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide (PubChem CID 11734047) has the molecular formula C29H30N2O3S2 and a molecular weight of 518.70 g/mol. Its IUPAC name is N-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide
PubChem CID11734047
Molecular FormulaC29H30N2O3S2
Molecular Weight518.70 g/mol
Exact Mass518.17
IUPAC NameN-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide
SMILESCCSCC(=O)N(/C=C\CCc1cc2ccccc2n1S(=O)(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H30N2O3S2/c1-2-35-23-29(32)30(22-24-13-5-3-6-14-24)20-12-11-16-26-21-25-15-9-10-19-28(25)31(26)36(33,34)27-17-7-4-8-18-27/h3-10,12-15,17-21H,2,11,16,22-23H2,1H3/b20-12-
InChIKeyCKNGTVVWASWQLE-NDENLUEZSA-N
XLogP6.11
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide?
The IUPAC name of N-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide (CID 11734047) is N-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide.
What is the SMILES notation for N-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide?
The canonical SMILES for N-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide is CCSCC(=O)N(/C=C\CCc1cc2ccccc2n1S(=O)(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of N-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide?
The InChIKey is CKNGTVVWASWQLE-NDENLUEZSA-N. The full InChI is InChI=1S/C29H30N2O3S2/c1-2-35-23-29(32)30(22-24-13-5-3-6-14-24)20-12-11-16-26-21-25-15-9-10-19-28(25)31(26)36(33,34)27-17-7-4-8-18-27/h3-10,12-15,17-21H,2,11,16,22-23H2,1H3/b20-12-.
What are the key properties of N-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide?
N-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide has a molecular weight of 518.70 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-[1-(benzenesulfonyl)indol-2-yl]but-1-enyl]-N-benzyl-2-ethylsulfanylacetamide is sourced from PubChem (CID 11734047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).