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

C18H29N3O4S — CID 100600808

IUPAC(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NC1CCN(C)CC1
InChIInChI=1S/C18H29N3O4S/c1-5-17(18(22)19-14-10-12-20(2)13-11-14)25-16-8-6-15(7-9-16)21(3)26(4,23)24/h6-9,14,17H,5,10-13H2,1-4H3,(H,19,22)/t17-/m0/s1
InChIKeyYNOUTFHKFLZVAM-KRWDZBQOSA-N
MW383.51 g/mol
LogP1.45
Rot. Bonds7

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

(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide (PubChem CID 100600808) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide
PubChem CID100600808
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NC1CCN(C)CC1
InChIInChI=1S/C18H29N3O4S/c1-5-17(18(22)19-14-10-12-20(2)13-11-14)25-16-8-6-15(7-9-16)21(3)26(4,23)24/h6-9,14,17H,5,10-13H2,1-4H3,(H,19,22)/t17-/m0/s1
InChIKeyYNOUTFHKFLZVAM-KRWDZBQOSA-N
XLogP1.45
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclooctyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133231105
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)propanamide
CID 95397525
(2S)-2-(4-chlorophenoxy)-N-(1-methylpiperidin-4-yl)butanamide
CID 27233651
(2R)-2-(4-bromophenoxy)-N-(1-methylpiperidin-4-yl)butanamide
CID 27232899
(2S)-2-(3,5-dimethylphenoxy)-N-(1-methylpiperidin-4-yl)butanamide
CID 99133321
N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
(2S)-2-(3-methylphenoxy)-N-(1-methylpiperidin-4-yl)butanamide
CID 95119203
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid
CID 95795032
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 100544387
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 100544397
N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133161452
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-prop-2-enylbutanamide
CID 133167568

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide?
The IUPAC name of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide (CID 100600808) is (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide.
What is the SMILES notation for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide?
The canonical SMILES for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide is CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NC1CCN(C)CC1.
What is the InChIKey of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide?
The InChIKey is YNOUTFHKFLZVAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-5-17(18(22)19-14-10-12-20(2)13-11-14)25-16-8-6-15(7-9-16)21(3)26(4,23)24/h6-9,14,17H,5,10-13H2,1-4H3,(H,19,22)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide?
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide has a molecular weight of 383.51 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide is sourced from PubChem (CID 100600808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).