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

C23H30ClN3O4S — CID 43896080

IUPAC2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCc2ccc(N3CCCC(C)C3)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C23H30ClN3O4S/c1-17-5-4-12-26(15-17)19-8-6-18(7-9-19)14-25-23(28)16-27(32(3,29)30)20-10-11-22(31-2)21(24)13-20/h6-11,13,17H,4-5,12,14-16H2,1-3H3,(H,25,28)
InChIKeyALDMYSWUGIFFQQ-UHFFFAOYSA-N
MW480.03 g/mol
LogP3.67
Rot. Bonds8

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

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (PubChem CID 43896080) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
PubChem CID43896080
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCc2ccc(N3CCCC(C)C3)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C23H30ClN3O4S/c1-17-5-4-12-26(15-17)19-8-6-18(7-9-19)14-25-23(28)16-27(32(3,29)30)20-10-11-22(31-2)21(24)13-20/h6-11,13,17H,4-5,12,14-16H2,1-3H3,(H,25,28)
InChIKeyALDMYSWUGIFFQQ-UHFFFAOYSA-N
XLogP3.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43897366
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43894977
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43894747
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide
CID 1090564
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43897064
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43893722
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43898806
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
CID 125054389
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
CID 125058011
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
CID 125054329
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]acetamide
CID 982667

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (CID 43896080) is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is COc1ccc(N(CC(=O)NCc2ccc(N3CCCC(C)C3)cc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The InChIKey is ALDMYSWUGIFFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-17-5-4-12-26(15-17)19-8-6-18(7-9-19)14-25-23(28)16-27(32(3,29)30)20-10-11-22(31-2)21(24)13-20/h6-11,13,17H,4-5,12,14-16H2,1-3H3,(H,25,28).
What are the key properties of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide has a molecular weight of 480.03 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 43896080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).