benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane

C49H53ClN6O6S2 — CID 159607384

IUPACbenzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane
SMILESC.CCc1cc2cc[nH]c2cc1N.CCc1cc2cc[nH]c2cc1[N+](=O)[O-].O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)N1CCc2ccccc21.c1ccc2c(c1)CCN2
InChIInChI=1S/C14H13NO2S.C10H10N2O2.C10H12N2.C8H9N.C6H5ClO2S.CH4/c16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;1-2-7-5-8-3-4-11-9(8)6-10(7)12(13)14;1-2-7-5-8-3-4-12-10(8)6-9(7)11;1-2-4-8-7(3-1)5-6-9-8;7-10(8,9)6-4-2-1-3-5-6;/h1-9H,10-11H2;3-6,11H,2H2,1H3;3-6,12H,2,11H2,1H3;1-4,9H,5-6H2;1-5H;1H4
InChIKeyMMGFKSAICWXFLL-UHFFFAOYSA-N
MW921.59 g/mol
LogP11.29
Rot. Bonds6

About benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane

benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane (PubChem CID 159607384) has the molecular formula C49H53ClN6O6S2 and a molecular weight of 921.59 g/mol. Its IUPAC name is benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane.

Molecular Properties

Compound Namebenzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane
PubChem CID159607384
Molecular FormulaC49H53ClN6O6S2
Molecular Weight921.59 g/mol
Exact Mass920.32
IUPAC Namebenzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane
SMILESC.CCc1cc2cc[nH]c2cc1N.CCc1cc2cc[nH]c2cc1[N+](=O)[O-].O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)N1CCc2ccccc21.c1ccc2c(c1)CCN2
InChIInChI=1S/C14H13NO2S.C10H10N2O2.C10H12N2.C8H9N.C6H5ClO2S.CH4/c16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;1-2-7-5-8-3-4-11-9(8)6-10(7)12(13)14;1-2-7-5-8-3-4-12-10(8)6-9(7)11;1-2-4-8-7(3-1)5-6-9-8;7-10(8,9)6-4-2-1-3-5-6;/h1-9H,10-11H2;3-6,11H,2H2,1H3;3-6,12H,2,11H2,1H3;1-4,9H,5-6H2;1-5H;1H4
InChIKeyMMGFKSAICWXFLL-UHFFFAOYSA-N
XLogP11.29
TPSA184.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.59
LogP ≤ 511.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane?
The IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane (CID 159607384) is benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane.
What is the SMILES notation for benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane?
The canonical SMILES for benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane is C.CCc1cc2cc[nH]c2cc1N.CCc1cc2cc[nH]c2cc1[N+](=O)[O-].O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)N1CCc2ccccc21.c1ccc2c(c1)CCN2.
What is the InChIKey of benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane?
The InChIKey is MMGFKSAICWXFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S.C10H10N2O2.C10H12N2.C8H9N.C6H5ClO2S.CH4/c16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;1-2-7-5-8-3-4-11-9(8)6-10(7)12(13)14;1-2-7-5-8-3-4-12-10(8)6-9(7)11;1-2-4-8-7(3-1)5-6-9-8;7-10(8,9)6-4-2-1-3-5-6;/h1-9H,10-11H2;3-6,11H,2H2,1H3;3-6,12H,2,11H2,1H3;1-4,9H,5-6H2;1-5H;1H4.
What are the key properties of benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane?
benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane has a molecular weight of 921.59 g/mol, XLogP of 11.29, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-1H-indole;methane is sourced from PubChem (CID 159607384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).