N-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide

C19H23IN4O3S — CID 99966997

IUPACN-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2)ccc1N1CCN(C)CC1
InChIInChI=1S/C19H23IN4O3S/c1-21-28(26,27)18-13-14(19(25)22-16-6-4-15(20)5-7-16)3-8-17(18)24-11-9-23(2)10-12-24/h3-8,13,21H,9-12H2,1-2H3,(H,22,25)
InChIKeyTVRQBSYOWJPXLL-UHFFFAOYSA-N
MW514.39 g/mol
LogP2.20
Rot. Bonds5

About N-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide

N-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide (PubChem CID 99966997) has the molecular formula C19H23IN4O3S and a molecular weight of 514.39 g/mol. Its IUPAC name is N-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide
PubChem CID99966997
Molecular FormulaC19H23IN4O3S
Molecular Weight514.39 g/mol
Exact Mass514.05
IUPAC NameN-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2)ccc1N1CCN(C)CC1
InChIInChI=1S/C19H23IN4O3S/c1-21-28(26,27)18-13-14(19(25)22-16-6-4-15(20)5-7-16)3-8-17(18)24-11-9-23(2)10-12-24/h3-8,13,21H,9-12H2,1-2H3,(H,22,25)
InChIKeyTVRQBSYOWJPXLL-UHFFFAOYSA-N
XLogP2.20
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)-N-(4-sulfamoylphenyl)benzamide
CID 99967016
N-methyl-2-(4-methylpiperazin-1-yl)-5-(morpholine-4-carbonyl)benzenesulfonamide
CID 99967022
N-ethyl-3-(ethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 99967029
3-(ethylsulfamoyl)-4-(4-methylpiperazin-1-yl)-N-naphthalen-1-ylbenzamide
CID 99967054
4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 21430444
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4796502
4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 30857697
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 17102762
N-(4-iodophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1310055
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321
4-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53279951
N-(4-iodophenyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892179

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide?
The IUPAC name of N-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide (CID 99966997) is N-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide.
What is the SMILES notation for N-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide?
The canonical SMILES for N-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide is CNS(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2)ccc1N1CCN(C)CC1.
What is the InChIKey of N-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide?
The InChIKey is TVRQBSYOWJPXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN4O3S/c1-21-28(26,27)18-13-14(19(25)22-16-6-4-15(20)5-7-16)3-8-17(18)24-11-9-23(2)10-12-24/h3-8,13,21H,9-12H2,1-2H3,(H,22,25).
What are the key properties of N-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide?
N-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide has a molecular weight of 514.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide is sourced from PubChem (CID 99966997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).