N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide

C21H26N6O4S — CID 53064568

IUPACN-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H26N6O4S/c1-4-26(5-2)32(30,31)18-10-11-20-19(14-18)24-25-27(20)13-12-21(29)23-17-8-6-16(7-9-17)22-15(3)28/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,28)(H,23,29)
InChIKeyRLECVOYPXOZFOQ-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.45
Rot. Bonds9

About N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide

N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide (PubChem CID 53064568) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
PubChem CID53064568
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC NameN-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H26N6O4S/c1-4-26(5-2)32(30,31)18-10-11-20-19(14-18)24-25-27(20)13-12-21(29)23-17-8-6-16(7-9-17)22-15(3)28/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,28)(H,23,29)
InChIKeyRLECVOYPXOZFOQ-UHFFFAOYSA-N
XLogP2.45
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide
CID 53064527
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46320685
N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064544
N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064515
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 53064559
N-(4-acetylphenyl)-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide
CID 53077664
N-(5-chloro-2-pyridinyl)-4-[5-(diethylsulfamoyl)benzotriazol-1-yl]butanamide
CID 53077742
N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064316
N-(4-acetylphenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064379
3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(2-fluorophenyl)propanamide
CID 53064456
1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 95086558
1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110953

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide?
The IUPAC name of N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide (CID 53064568) is N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide?
The canonical SMILES for N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide?
The InChIKey is RLECVOYPXOZFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-4-26(5-2)32(30,31)18-10-11-20-19(14-18)24-25-27(20)13-12-21(29)23-17-8-6-16(7-9-17)22-15(3)28/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,28)(H,23,29).
What are the key properties of N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide?
N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide has a molecular weight of 458.54 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide is sourced from PubChem (CID 53064568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).