1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide

C21H25N3O7S — CID 46636156

IUPAC1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O7S/c1-5-22(6-2)32(28,29)15-7-8-17-14(11-15)9-10-23(17)21(25)16-12-19(30-3)20(31-4)13-18(16)24(26)27/h7-8,11-13H,5-6,9-10H2,1-4H3
InChIKeyDDPFBRIZMNIDAA-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.85
Rot. Bonds8

About 1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide

1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 46636156) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
PubChem CID46636156
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O7S/c1-5-22(6-2)32(28,29)15-7-8-17-14(11-15)9-10-23(17)21(25)16-12-19(30-3)20(31-4)13-18(16)24(26)27/h7-8,11-13H,5-6,9-10H2,1-4H3
InChIKeyDDPFBRIZMNIDAA-UHFFFAOYSA-N
XLogP2.85
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N,N-diethyl-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydroindole-5-sulfonamide
CID 4045730
(5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55874204
N,N-diethyl-1-(4-methoxybenzoyl)-2,3-dihydroindole-5-sulfonamide
CID 46636161
1-(5-chloro-2-methoxybenzoyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435178
1-(2,4-dichlorobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 46636171
1-(4-chloro-2-fluorobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 26765921
N,N-diethyl-1-(2-propan-2-ylsulfonylbenzoyl)-2,3-dihydroindole-5-sulfonamide
CID 55667997
1-[4-(diethylamino)benzoyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 112800385
N,N-diethyl-1-(3-methylthiophene-2-carbonyl)-2,3-dihydroindole-5-sulfonamide
CID 46636160
N,N-diethyl-1-(4-propan-2-ylbenzoyl)-2,3-dihydroindole-5-sulfonamide
CID 26764981
1-(3,4-dichlorobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 26765696
1-(2,5-dimethylbenzoyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435480

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide (CID 46636156) is 1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is DDPFBRIZMNIDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-5-22(6-2)32(28,29)15-7-8-17-14(11-15)9-10-23(17)21(25)16-12-19(30-3)20(31-4)13-18(16)24(26)27/h7-8,11-13H,5-6,9-10H2,1-4H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide?
1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 463.51 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 46636156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).