N-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide

C20H20N2O2S — CID 157165213

IUPACN-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide
SMILESC#Cc1c[nH]c2c(NS(=O)(=O)c3ccc(C(C)C)cc3)ccc(C)c12
InChIInChI=1S/C20H20N2O2S/c1-5-15-12-21-20-18(11-6-14(4)19(15)20)22-25(23,24)17-9-7-16(8-10-17)13(2)3/h1,6-13,21-22H,2-4H3
InChIKeyODJGWQUHFBIKPI-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.38
Rot. Bonds4

About N-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide

N-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 157165213) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide
PubChem CID157165213
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC NameN-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide
SMILESC#Cc1c[nH]c2c(NS(=O)(=O)c3ccc(C(C)C)cc3)ccc(C)c12
InChIInChI=1S/C20H20N2O2S/c1-5-15-12-21-20-18(11-6-14(4)19(15)20)22-25(23,24)17-9-7-16(8-10-17)13(2)3/h1,6-13,21-22H,2-4H3
InChIKeyODJGWQUHFBIKPI-UHFFFAOYSA-N
XLogP4.38
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamic acid
CID 170332020
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-phenoxybenzenesulfonamide
CID 155116684
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-[(Z)-1,2-diaminoethenyl]benzenesulfonamide
CID 174263047
N-(2,5-dimethylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 7573896
4-(azidomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide
CID 126455838
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide
CID 164863806
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide
CID 147300883
N-(3-cyano-4-methyl-1H-indol-7-yl)-1-[(2R)-1-fluoropropan-2-yl]pyrazole-4-sulfonamide
CID 155193431
N-(2-methyl-5-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 7938611
4-N-(3-chloro-4-methyl-1H-indol-7-yl)-1-N-piperidin-4-ylbenzene-1,4-disulfonamide
CID 164863611
propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate
CID 166148415
N-(5-chloro-2-methylsulfonylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 67972113

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide (CID 157165213) is N-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide is C#Cc1c[nH]c2c(NS(=O)(=O)c3ccc(C(C)C)cc3)ccc(C)c12.
What is the InChIKey of N-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is ODJGWQUHFBIKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-5-15-12-21-20-18(11-6-14(4)19(15)20)22-25(23,24)17-9-7-16(8-10-17)13(2)3/h1,6-13,21-22H,2-4H3.
What are the key properties of N-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide?
N-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 352.46 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynyl-4-methyl-1H-indol-7-yl)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 157165213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).