N-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide

C26H36N4O3S3 — CID 143745971

IUPACN-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide
SMILESCN(C)c1ccc(/C=C/C23OCCN2c2ccc(S(=O)(=O)NCCSSCCN)cc2C3(C)C)cc1
InChIInChI=1S/C26H36N4O3S3/c1-25(2)23-19-22(36(31,32)28-14-18-35-34-17-13-27)9-10-24(23)30-15-16-33-26(25,30)12-11-20-5-7-21(8-6-20)29(3)4/h5-12,19,28H,13-18,27H2,1-4H3/b12-11+
InChIKeyMLFGLAPYJYISLS-VAWYXSNFSA-N
MW548.80 g/mol
LogP3.91
Rot. Bonds11

About N-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide

N-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide (PubChem CID 143745971) has the molecular formula C26H36N4O3S3 and a molecular weight of 548.80 g/mol. Its IUPAC name is N-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide
PubChem CID143745971
Molecular FormulaC26H36N4O3S3
Molecular Weight548.80 g/mol
Exact Mass548.19
IUPAC NameN-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide
SMILESCN(C)c1ccc(/C=C/C23OCCN2c2ccc(S(=O)(=O)NCCSSCCN)cc2C3(C)C)cc1
InChIInChI=1S/C26H36N4O3S3/c1-25(2)23-19-22(36(31,32)28-14-18-35-34-17-13-27)9-10-24(23)30-15-16-33-26(25,30)12-11-20-5-7-21(8-6-20)29(3)4/h5-12,19,28H,13-18,27H2,1-4H3/b12-11+
InChIKeyMLFGLAPYJYISLS-VAWYXSNFSA-N
XLogP3.91
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.80
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide?
The IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide (CID 143745971) is N-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide.
What is the SMILES notation for N-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide?
The canonical SMILES for N-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide is CN(C)c1ccc(/C=C/C23OCCN2c2ccc(S(=O)(=O)NCCSSCCN)cc2C3(C)C)cc1.
What is the InChIKey of N-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide?
The InChIKey is MLFGLAPYJYISLS-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H36N4O3S3/c1-25(2)23-19-22(36(31,32)28-14-18-35-34-17-13-27)9-10-24(23)30-15-16-33-26(25,30)12-11-20-5-7-21(8-6-20)29(3)4/h5-12,19,28H,13-18,27H2,1-4H3/b12-11+.
What are the key properties of N-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide?
N-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide has a molecular weight of 548.80 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide is sourced from PubChem (CID 143745971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).