2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide

C22H28IN3O3S — CID 43897366

IUPAC2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
SMILESCC1CCCN(c2ccc(CNC(=O)CN(c3ccc(I)cc3)S(C)(=O)=O)cc2)C1
InChIInChI=1S/C22H28IN3O3S/c1-17-4-3-13-25(15-17)20-9-5-18(6-10-20)14-24-22(27)16-26(30(2,28)29)21-11-7-19(23)8-12-21/h5-12,17H,3-4,13-16H2,1-2H3,(H,24,27)
InChIKeyUFUSJLVWKZZIIP-UHFFFAOYSA-N
MW541.46 g/mol
LogP3.61
Rot. Bonds7

About 2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide

2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (PubChem CID 43897366) has the molecular formula C22H28IN3O3S and a molecular weight of 541.46 g/mol. Its IUPAC name is 2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
PubChem CID43897366
Molecular FormulaC22H28IN3O3S
Molecular Weight541.46 g/mol
Exact Mass541.09
IUPAC Name2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
SMILESCC1CCCN(c2ccc(CNC(=O)CN(c3ccc(I)cc3)S(C)(=O)=O)cc2)C1
InChIInChI=1S/C22H28IN3O3S/c1-17-4-3-13-25(15-17)20-9-5-18(6-10-20)14-24-22(27)16-26(30(2,28)29)21-11-7-19(23)8-12-21/h5-12,17H,3-4,13-16H2,1-2H3,(H,24,27)
InChIKeyUFUSJLVWKZZIIP-UHFFFAOYSA-N
XLogP3.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43898689
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43896080
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43893722
N-benzyl-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide
CID 113156273
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43897064
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43898806
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
CID 125058011
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
CID 125054389
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
CID 125054329
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43894977
2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 30272477
N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-N-(4-pyrrolidin-1-ylphenyl)methanesulfonamide
CID 113156284

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (CID 43897366) is 2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is CC1CCCN(c2ccc(CNC(=O)CN(c3ccc(I)cc3)S(C)(=O)=O)cc2)C1.
What is the InChIKey of 2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The InChIKey is UFUSJLVWKZZIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28IN3O3S/c1-17-4-3-13-25(15-17)20-9-5-18(6-10-20)14-24-22(27)16-26(30(2,28)29)21-11-7-19(23)8-12-21/h5-12,17H,3-4,13-16H2,1-2H3,(H,24,27).
What are the key properties of 2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide has a molecular weight of 541.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 43897366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).