[4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium

C20H25ClN3O3S+ — CID 9267982

IUPAC[4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)cc1
InChIInChI=1S/C20H24ClN3O3S/c1-24(2)13-15-5-3-14(4-6-15)12-22-20(25)16-7-10-18(21)19(11-16)28(26,27)23-17-8-9-17/h3-7,10-11,17,23H,8-9,12-13H2,1-2H3,(H,22,25)/p+1
InChIKeyZZYSJHDDZMJWOU-UHFFFAOYSA-O
MW422.96 g/mol
LogP1.36
Rot. Bonds8

About [4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium

[4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium (PubChem CID 9267982) has the molecular formula C20H25ClN3O3S+ and a molecular weight of 422.96 g/mol. Its IUPAC name is [4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium.

Molecular Properties

Compound Name[4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium
PubChem CID9267982
Molecular FormulaC20H25ClN3O3S+
Molecular Weight422.96 g/mol
Exact Mass422.13
IUPAC Name[4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)cc1
InChIInChI=1S/C20H24ClN3O3S/c1-24(2)13-15-5-3-14(4-6-15)12-22-20(25)16-7-10-18(21)19(11-16)28(26,27)23-17-8-9-17/h3-7,10-11,17,23H,8-9,12-13H2,1-2H3,(H,22,25)/p+1
InChIKeyZZYSJHDDZMJWOU-UHFFFAOYSA-O
XLogP1.36
TPSA79.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium?
The IUPAC name of [4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium (CID 9267982) is [4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium.
What is the SMILES notation for [4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium?
The canonical SMILES for [4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium is C[NH+](C)Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)cc1.
What is the InChIKey of [4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium?
The InChIKey is ZZYSJHDDZMJWOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3O3S/c1-24(2)13-15-5-3-14(4-6-15)12-22-20(25)16-7-10-18(21)19(11-16)28(26,27)23-17-8-9-17/h3-7,10-11,17,23H,8-9,12-13H2,1-2H3,(H,22,25)/p+1.
What are the key properties of [4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium?
[4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium has a molecular weight of 422.96 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[4-chloro-3-(cyclopropylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium is sourced from PubChem (CID 9267982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).