N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide

C20H23N3O5S — CID 55483239

IUPACN,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)ccc1C
InChIInChI=1S/C20H23N3O5S/c1-4-21(5-2)29(27,28)19-12-16(7-6-14(19)3)20(24)22-11-10-15-8-9-17(23(25)26)13-18(15)22/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKeyRTCJECDPBKBPPC-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.14
Rot. Bonds6

About N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide

N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide (PubChem CID 55483239) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
PubChem CID55483239
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)ccc1C
InChIInChI=1S/C20H23N3O5S/c1-4-21(5-2)29(27,28)19-12-16(7-6-14(19)3)20(24)22-11-10-15-8-9-17(23(25)26)13-18(15)22/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKeyRTCJECDPBKBPPC-UHFFFAOYSA-N
XLogP3.14
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
[4-(diethylaminomethyl)phenyl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 55645791
N,2,3-trimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 37161902
N-methoxy-N-methyl-3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 37161571
(2,3-dimethyl-1H-indol-5-yl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37162521
(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 16582546
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride
CID 119412837
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
N-cyclopropyl-3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 37161956
N,N-diethyl-2-methyl-5-[4-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119563375
3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile
CID 16603335
N-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)phenyl]benzenesulfonamide
CID 37162744

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide?
The IUPAC name of N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide (CID 55483239) is N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)ccc1C.
What is the InChIKey of N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide?
The InChIKey is RTCJECDPBKBPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-4-21(5-2)29(27,28)19-12-16(7-6-14(19)3)20(24)22-11-10-15-8-9-17(23(25)26)13-18(15)22/h6-9,12-13H,4-5,10-11H2,1-3H3.
What are the key properties of N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide?
N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide has a molecular weight of 417.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 55483239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).