N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide

C21H25N3O4S — CID 48542375

IUPACN-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc3[nH]c(C)c(C)c3c2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H25N3O4S/c1-13-14(2)23-18-8-6-15(10-17(13)18)12-22-21(25)16-7-9-19(28-5)20(11-16)29(26,27)24(3)4/h6-11,23H,12H2,1-5H3,(H,22,25)
InChIKeySWUZJPZNTORMFL-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.97
Rot. Bonds6

About N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide

N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide (PubChem CID 48542375) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
PubChem CID48542375
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc3[nH]c(C)c(C)c3c2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H25N3O4S/c1-13-14(2)23-18-8-6-15(10-17(13)18)12-22-21(25)16-7-9-19(28-5)20(11-16)29(26,27)24(3)4/h6-11,23H,12H2,1-5H3,(H,22,25)
InChIKeySWUZJPZNTORMFL-UHFFFAOYSA-N
XLogP2.97
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 8713091
N-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 46591115
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 46420991
3-(dimethylsulfamoyl)-4-methoxy-N-(naphthalen-1-ylmethyl)benzamide
CID 99589028
methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate
CID 60517718
3-(dimethylsulfamoyl)-4-methoxy-N-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]benzamide
CID 46442346
N-(2-aminoethyl)-3-(dimethylsulfamoyl)-4-methoxybenzamide;hydrochloride
CID 119383906
N-[(2S)-2-(dimethylamino)propyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 126838118
3-(dimethylsulfamoyl)-4-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzamide
CID 27861838
N-(3-aminopropyl)-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 119407057
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
CID 26390650
3-(dimethylsulfamoyl)-4-methoxy-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 55396010

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide?
The IUPAC name of N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide (CID 48542375) is N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide.
What is the SMILES notation for N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide?
The canonical SMILES for N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide is COc1ccc(C(=O)NCc2ccc3[nH]c(C)c(C)c3c2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide?
The InChIKey is SWUZJPZNTORMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-13-14(2)23-18-8-6-15(10-17(13)18)12-22-21(25)16-7-9-19(28-5)20(11-16)29(26,27)24(3)4/h6-11,23H,12H2,1-5H3,(H,22,25).
What are the key properties of N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide?
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide has a molecular weight of 415.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide is sourced from PubChem (CID 48542375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).