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

C20H24ClN5O3S — CID 53064515

IUPACN-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN5O3S/c1-3-25(4-2)30(28,29)17-9-10-19-18(13-17)23-24-26(19)12-11-20(27)22-14-15-5-7-16(21)8-6-15/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,27)
InChIKeyFWYIRJBFKFTIDH-UHFFFAOYSA-N
MW449.96 g/mol
LogP2.82
Rot. Bonds9

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

N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide (PubChem CID 53064515) has the molecular formula C20H24ClN5O3S and a molecular weight of 449.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
PubChem CID53064515
Molecular FormulaC20H24ClN5O3S
Molecular Weight449.96 g/mol
Exact Mass449.13
IUPAC NameN-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN5O3S/c1-3-25(4-2)30(28,29)17-9-10-19-18(13-17)23-24-26(19)12-11-20(27)22-14-15-5-7-16(21)8-6-15/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,27)
InChIKeyFWYIRJBFKFTIDH-UHFFFAOYSA-N
XLogP2.82
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 53064559
N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064568
N-(5-chloro-2-pyridinyl)-4-[5-(diethylsulfamoyl)benzotriazol-1-yl]butanamide
CID 53077742
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide
CID 53064527
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064465
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46320685
3-[5-(diethylsulfamoyl)benzimidazol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 53064197
N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064544
methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53085096
1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 95086558
N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide
CID 53077787
3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 26880672

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide (CID 53064515) is N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide?
The InChIKey is FWYIRJBFKFTIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3S/c1-3-25(4-2)30(28,29)17-9-10-19-18(13-17)23-24-26(19)12-11-20(27)22-14-15-5-7-16(21)8-6-15/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide?
N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide has a molecular weight of 449.96 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide is sourced from PubChem (CID 53064515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).