trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide

C17H24N2O3S — CID 99860038

IUPACtrans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3C)cc2)C1
InChIInChI=1S/C17H24N2O3S/c1-12-4-3-9-19(11-12)23(21,22)15-7-5-14(6-8-15)18-17(20)16-10-13(16)2/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,18,20)/t12-,13+,16+/m1/s1
InChIKeyKZGUSOORCRPXRT-WWGRRREGSA-N
MW336.46 g/mol
LogP2.70
Rot. Bonds4

About trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide (PubChem CID 99860038) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide
PubChem CID99860038
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nametrans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3C)cc2)C1
InChIInChI=1S/C17H24N2O3S/c1-12-4-3-9-19(11-12)23(21,22)15-7-5-14(6-8-15)18-17(20)16-10-13(16)2/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,18,20)/t12-,13+,16+/m1/s1
InChIKeyKZGUSOORCRPXRT-WWGRRREGSA-N
XLogP2.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxamide
CID 17218057
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 16547474
1-N,1-N-dimethyl-4-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperidine-1,4-dicarboxamide
CID 94858116
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-methylcyclopropane-1-carboxamide
CID 51152560
N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-9H-xanthene-9-carboxamide
CID 17311741
2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile
CID 168609162
2-(4-methylphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17312033
2-chloro-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311381
1-(furan-2-carbonyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperidine-4-carboxamide
CID 40964085
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide (CID 99860038) is trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide is C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3C)cc2)C1.
What is the InChIKey of trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide?
The InChIKey is KZGUSOORCRPXRT-WWGRRREGSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-12-4-3-9-19(11-12)23(21,22)15-7-5-14(6-8-15)18-17(20)16-10-13(16)2/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,18,20)/t12-,13+,16+/m1/s1.
What are the key properties of trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 99860038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).