N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C19H22IN3O3S — CID 29295525

IUPACN-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1I
InChIInChI=1S/C19H22IN3O3S/c1-14-6-7-16(13-18(14)20)21-19(24)15-4-3-5-17(12-15)27(25,26)23-10-8-22(2)9-11-23/h3-7,12-13H,8-11H2,1-2H3,(H,21,24)
InChIKeyLLXQQWAXKLZTHY-UHFFFAOYSA-N
MW499.37 g/mol
LogP2.79
Rot. Bonds4

About N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 29295525) has the molecular formula C19H22IN3O3S and a molecular weight of 499.37 g/mol. Its IUPAC name is N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID29295525
Molecular FormulaC19H22IN3O3S
Molecular Weight499.37 g/mol
Exact Mass499.04
IUPAC NameN-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1I
InChIInChI=1S/C19H22IN3O3S/c1-14-6-7-16(13-18(14)20)21-19(24)15-4-3-5-17(12-15)27(25,26)23-10-8-22(2)9-11-23/h3-7,12-13H,8-11H2,1-2H3,(H,21,24)
InChIKeyLLXQQWAXKLZTHY-UHFFFAOYSA-N
XLogP2.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 18272693
3-(azepan-1-ylsulfonyl)-N-(3-fluoro-4-methylphenyl)benzamide
CID 9119993
3-fluoro-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 56922332
N-[2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55359411
N-(4-bromo-3-methylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2382518
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methylphenyl)benzamide
CID 19257226
N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31507527
3-(4-methylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 7999194
N-(4-acetamidophenyl)-3-(4-acetylpiperazin-1-yl)sulfonylbenzamide
CID 19257265
3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride
CID 119876383
ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
CID 99969143

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 29295525) is N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1I.
What is the InChIKey of N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is LLXQQWAXKLZTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN3O3S/c1-14-6-7-16(13-18(14)20)21-19(24)15-4-3-5-17(12-15)27(25,26)23-10-8-22(2)9-11-23/h3-7,12-13H,8-11H2,1-2H3,(H,21,24).
What are the key properties of N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 499.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 29295525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).