N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide

C28H36ClN6O4S+ — CID 23524828

IUPACN-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide
SMILESCCCCc1c(C)c[n+](CCCNC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(NNC=O)cc3)c2)cc1C
InChIInChI=1S/C28H35ClN6O4S/c1-4-5-7-25-20(2)17-35(18-21(25)3)15-6-14-30-28(37)32-24-12-13-26(29)27(16-24)40(38,39)34-23-10-8-22(9-11-23)33-31-19-36/h8-13,16-19,33-34H,4-7,14-15H2,1-3H3,(H2-,30,31,32,36,37)/p+1
InChIKeyLDZOUHCRTQBWTF-UHFFFAOYSA-O
MW588.15 g/mol
LogP4.67
Rot. Bonds14

About N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide

N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide (PubChem CID 23524828) has the molecular formula C28H36ClN6O4S+ and a molecular weight of 588.15 g/mol. Its IUPAC name is N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide.

Molecular Properties

Compound NameN-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide
PubChem CID23524828
Molecular FormulaC28H36ClN6O4S+
Molecular Weight588.15 g/mol
Exact Mass587.22
IUPAC NameN-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide
SMILESCCCCc1c(C)c[n+](CCCNC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(NNC=O)cc3)c2)cc1C
InChIInChI=1S/C28H35ClN6O4S/c1-4-5-7-25-20(2)17-35(18-21(25)3)15-6-14-30-28(37)32-24-12-13-26(29)27(16-24)40(38,39)34-23-10-8-22(9-11-23)33-31-19-36/h8-13,16-19,33-34H,4-7,14-15H2,1-3H3,(H2-,30,31,32,36,37)/p+1
InChIKeyLDZOUHCRTQBWTF-UHFFFAOYSA-O
XLogP4.67
TPSA132.31 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.15
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride
CID 2757353
N-(4-butylphenyl)-4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 126416752
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
4-chloro-N-pentyl-3-(phenylsulfamoyl)benzamide
CID 126415696
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]hexanamide
CID 38019848
N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide
CID 59946777
N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 20591483
1-butyl-3-(3-ethyl-4-methylphenyl)urea
CID 113356321
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide
CID 22773924
4-chloro-N-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 3525089
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide?
The IUPAC name of N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide (CID 23524828) is N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide.
What is the SMILES notation for N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide?
The canonical SMILES for N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide is CCCCc1c(C)c[n+](CCCNC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(NNC=O)cc3)c2)cc1C.
What is the InChIKey of N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide?
The InChIKey is LDZOUHCRTQBWTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H35ClN6O4S/c1-4-5-7-25-20(2)17-35(18-21(25)3)15-6-14-30-28(37)32-24-12-13-26(29)27(16-24)40(38,39)34-23-10-8-22(9-11-23)33-31-19-36/h8-13,16-19,33-34H,4-7,14-15H2,1-3H3,(H2-,30,31,32,36,37)/p+1.
What are the key properties of N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide?
N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide has a molecular weight of 588.15 g/mol, XLogP of 4.67, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide is sourced from PubChem (CID 23524828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).