3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide

C20H22N4O4S — CID 26932806

IUPAC3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C20H22N4O4S/c1-13(2)24-29(27,28)16-7-5-6-14(10-16)20(26)23-22-19(25)11-15-12-21-18-9-4-3-8-17(15)18/h3-10,12-13,21,24H,11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyNTROUVOSHADNDS-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.86
Rot. Bonds6

About 3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide

3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 26932806) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID26932806
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C20H22N4O4S/c1-13(2)24-29(27,28)16-7-5-6-14(10-16)20(26)23-22-19(25)11-15-12-21-18-9-4-3-8-17(15)18/h3-10,12-13,21,24H,11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyNTROUVOSHADNDS-UHFFFAOYSA-N
XLogP1.86
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonylmethyl)-N'-[2-(1H-indol-3-yl)acetyl]benzohydrazide
CID 46490610
3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide
CID 31830269
N'-[2-(1H-indol-3-yl)acetyl]naphthalene-2-carbohydrazide
CID 31828968
3-(tert-butylsulfamoyl)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 27645056
N-tert-butyl-3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzamide
CID 109065045
N-[(4-fluorophenyl)methyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 26796224
N-(2-naphthalen-1-ylethyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 46461593
N-[(2-fluorophenyl)methyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 4790456
N'-[2-(1H-indol-3-yl)acetyl]-2-methylbenzohydrazide
CID 39972640
2-(1H-indol-3-yl)-N-[1-(3-sulfamoylphenyl)ethyl]acetamide
CID 78813976
N-[2-(1H-indol-3-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 27009969
N-butyl-3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzamide
CID 109062575

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide (CID 26932806) is 3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1cccc(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is NTROUVOSHADNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13(2)24-29(27,28)16-7-5-6-14(10-16)20(26)23-22-19(25)11-15-12-21-18-9-4-3-8-17(15)18/h3-10,12-13,21,24H,11H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide?
3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 414.49 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 26932806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).