2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide

C23H31N3O4S — CID 125054329

IUPAC2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
SMILESC[C@H]1CCCN(c2ccc(CNC(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)cc2)C1
InChIInChI=1S/C23H31N3O4S/c1-18-5-4-14-26(16-18)21-8-6-19(7-9-21)15-24-23(27)17-30-22-12-10-20(11-13-22)25(2)31(3,28)29/h6-13,18H,4-5,14-17H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyRHFRFGUSGVGKJG-SFHVURJKSA-N
MW445.59 g/mol
LogP3.01
Rot. Bonds8

About 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide

2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide (PubChem CID 125054329) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
PubChem CID125054329
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
SMILESC[C@H]1CCCN(c2ccc(CNC(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)cc2)C1
InChIInChI=1S/C23H31N3O4S/c1-18-5-4-14-26(16-18)21-8-6-19(7-9-21)15-24-23(27)17-30-22-12-10-20(11-13-22)25(2)31(3,28)29/h6-13,18H,4-5,14-17H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyRHFRFGUSGVGKJG-SFHVURJKSA-N
XLogP3.01
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.01
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-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43897366
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43898689
N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 133190114
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 94140245
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea
CID 133216149
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125052848
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43897064
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43896080
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43898806
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43893722
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide?
The IUPAC name of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide (CID 125054329) is 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide is C[C@H]1CCCN(c2ccc(CNC(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)cc2)C1.
What is the InChIKey of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide?
The InChIKey is RHFRFGUSGVGKJG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-18-5-4-14-26(16-18)21-8-6-19(7-9-21)15-24-23(27)17-30-22-12-10-20(11-13-22)25(2)31(3,28)29/h6-13,18H,4-5,14-17H2,1-3H3,(H,24,27)/t18-/m0/s1.
What are the key properties of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide?
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide has a molecular weight of 445.59 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 125054329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).