1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine

C21H25ClN2O2S2 — CID 69408687

IUPAC1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(SC(C)N(C)C)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C21H25ClN2O2S2/c1-14(2)16-6-9-18(10-7-16)28(25,26)24-13-21(27-15(3)23(4)5)19-12-17(22)8-11-20(19)24/h6-15H,1-5H3
InChIKeyLRFYYZYORYSAGC-UHFFFAOYSA-N
MW437.03 g/mol
LogP5.65
Rot. Bonds6

About 1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine

1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine (PubChem CID 69408687) has the molecular formula C21H25ClN2O2S2 and a molecular weight of 437.03 g/mol. Its IUPAC name is 1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine
PubChem CID69408687
Molecular FormulaC21H25ClN2O2S2
Molecular Weight437.03 g/mol
Exact Mass436.10
IUPAC Name1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(SC(C)N(C)C)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C21H25ClN2O2S2/c1-14(2)16-6-9-18(10-7-16)28(25,26)24-13-21(27-15(3)23(4)5)19-12-17(22)8-11-20(19)24/h6-15H,1-5H3
InChIKeyLRFYYZYORYSAGC-UHFFFAOYSA-N
XLogP5.65
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.03
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde
CID 87726153
1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine
CID 69407357
1-[1-(2-bromophenyl)sulfonyl-5-fluoroindol-3-yl]sulfanyl-N,N-dimethylethanamine
CID 69407660
3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
CID 69192857
2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine
CID 85147541
1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole
CID 18694410
6-chloro-1-(4-methylphenyl)sulfonylindole-3-sulfonyl chloride
CID 71305311
2-[6-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine
CID 68691484
5-chloro-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole
CID 10411910
3-[1-(4-methylpiperazin-1-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylindole
CID 69183118
2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid
CID 24958996
3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
CID 18449976

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine (CID 69408687) is 1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine is CC(C)c1ccc(S(=O)(=O)n2cc(SC(C)N(C)C)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is LRFYYZYORYSAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S2/c1-14(2)16-6-9-18(10-7-16)28(25,26)24-13-21(27-15(3)23(4)5)19-12-17(22)8-11-20(19)24/h6-15H,1-5H3.
What are the key properties of 1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine?
1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 437.03 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 69408687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).