N,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide

C21H23N3O5S — CID 55438539

IUPACN,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C21H23N3O5S/c1-3-23(4-2)30(27,28)16-6-8-18-14(11-16)9-10-24(18)21(26)15-5-7-17-19(12-15)29-13-20(25)22-17/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,25)
InChIKeyBKOHLWZQHPSBBQ-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.25
Rot. Bonds5

About N,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide

N,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide (PubChem CID 55438539) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide
PubChem CID55438539
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C21H23N3O5S/c1-3-23(4-2)30(27,28)16-6-8-18-14(11-16)9-10-24(18)21(26)15-5-7-17-19(12-15)29-13-20(25)22-17/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,25)
InChIKeyBKOHLWZQHPSBBQ-UHFFFAOYSA-N
XLogP2.25
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dichlorobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 26765696
1-[4-(diethylamino)benzoyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 112800385
N,N-diethyl-1-(4-propan-2-ylbenzoyl)-2,3-dihydroindole-5-sulfonamide
CID 26764981
N,N-diethyl-1-(4-methoxybenzoyl)-2,3-dihydroindole-5-sulfonamide
CID 46636161
N,N-diethyl-1-[4-(ethylsulfanylmethyl)benzoyl]-2,3-dihydroindole-5-sulfonamide
CID 52696465
N,N-diethyl-1-[4-[ethyl(propyl)amino]benzoyl]-2,3-dihydroindole-5-sulfonamide
CID 47084013
N,N-diethyl-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydroindole-5-sulfonamide
CID 4045730
N,N-diethyl-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]-2,3-dihydroindole-5-sulfonamide
CID 55438614
N,N-diethyl-1-(pyridine-3-carbonyl)-2,3-dihydroindole-5-sulfonamide
CID 51255059
N,N-diethyl-1-[3-(pyrrolidin-1-ylmethyl)benzoyl]-2,3-dihydroindole-5-sulfonamide
CID 60560523
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435397
N,N-diethyl-1-(3-methylthiophene-2-carbonyl)-2,3-dihydroindole-5-sulfonamide
CID 46636160

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of N,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide (CID 55438539) is N,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of N,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide?
The InChIKey is BKOHLWZQHPSBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-3-23(4-2)30(27,28)16-6-8-18-14(11-16)9-10-24(18)21(26)15-5-7-17-19(12-15)29-13-20(25)22-17/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,25).
What are the key properties of N,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide?
N,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide has a molecular weight of 429.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 55438539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).