(2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide

C23H31N3O4S — CID 99972291

IUPAC(2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C(=O)Nc1ccc(OC2CCN(C)CC2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O4S/c1-4-22(26(31(3,28)29)19-8-6-5-7-9-19)23(27)24-18-10-12-20(13-11-18)30-21-14-16-25(2)17-15-21/h5-13,21-22H,4,14-17H2,1-3H3,(H,24,27)/t22-/m1/s1
InChIKeyMXFUMBWYDDNMEO-JOCHJYFZSA-N
MW445.59 g/mol
LogP3.34
Rot. Bonds8

About (2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide

(2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide (PubChem CID 99972291) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide
PubChem CID99972291
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name(2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C(=O)Nc1ccc(OC2CCN(C)CC2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O4S/c1-4-22(26(31(3,28)29)19-8-6-5-7-9-19)23(27)24-18-10-12-20(13-11-18)30-21-14-16-25(2)17-15-21/h5-13,21-22H,4,14-17H2,1-3H3,(H,24,27)/t22-/m1/s1
InChIKeyMXFUMBWYDDNMEO-JOCHJYFZSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methyl-N-methylsulfonylanilino)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]acetamide
CID 99971095
(2S)-2-(2-ethylphenoxy)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide
CID 99972529
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523649
2-(4-chloro-3-methylphenoxy)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]butanamide
CID 132665241
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-methoxyphenyl)butanamide
CID 99132754
(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 94012165
N-[3-(methoxymethyl)phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 133229425
(2S)-2-(2-methoxyphenoxy)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide
CID 99972736
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]urea
CID 72860951
2-(4-chlorophenyl)sulfanyl-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]butanamide
CID 132665924
4-(2-methyl-N-methylsulfonylanilino)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]butanamide
CID 100627533
N-(4-cyclopentyloxyphenyl)-2-phenoxybutanamide
CID 132651998

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide?
The IUPAC name of (2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide (CID 99972291) is (2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide is CC[C@H](C(=O)Nc1ccc(OC2CCN(C)CC2)cc1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide?
The InChIKey is MXFUMBWYDDNMEO-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-4-22(26(31(3,28)29)19-8-6-5-7-9-19)23(27)24-18-10-12-20(13-11-18)30-21-14-16-25(2)17-15-21/h5-13,21-22H,4,14-17H2,1-3H3,(H,24,27)/t22-/m1/s1.
What are the key properties of (2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide?
(2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide has a molecular weight of 445.59 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 99972291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).