N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

C22H28N2O4S — CID 98449460

IUPACN-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCOc1ccccc1[C@@H](C)NC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C22H28N2O4S/c1-16-7-6-14-24(15-16)29(26,27)19-12-10-18(11-13-19)22(25)23-17(2)20-8-4-5-9-21(20)28-3/h4-5,8-13,16-17H,6-7,14-15H2,1-3H3,(H,23,25)/t16-,17+/m0/s1
InChIKeyQTQYTXZDLFRSRE-DLBZAZTESA-N
MW416.54 g/mol
LogP3.61
Rot. Bonds6

About N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 98449460) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID98449460
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCOc1ccccc1[C@@H](C)NC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C22H28N2O4S/c1-16-7-6-14-24(15-16)29(26,27)19-12-10-18(11-13-19)22(25)23-17(2)20-8-4-5-9-21(20)28-3/h4-5,8-13,16-17H,6-7,14-15H2,1-3H3,(H,23,25)/t16-,17+/m0/s1
InChIKeyQTQYTXZDLFRSRE-DLBZAZTESA-N
XLogP3.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 30330612
N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7719095
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9262400
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9477031
4-(3-methylpiperidin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide
CID 109058847
4-methoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311372
3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883151
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
3,4,5-trimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311736
N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043711
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (CID 98449460) is N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is COc1ccccc1[C@@H](C)NC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1.
What is the InChIKey of N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is QTQYTXZDLFRSRE-DLBZAZTESA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16-7-6-14-24(15-16)29(26,27)19-12-10-18(11-13-19)22(25)23-17(2)20-8-4-5-9-21(20)28-3/h4-5,8-13,16-17H,6-7,14-15H2,1-3H3,(H,23,25)/t16-,17+/m0/s1.
What are the key properties of N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 416.54 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 98449460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).