cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide

C17H24N2O3S — CID 95285827

IUPACcis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@H]1C(=O)NCc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C17H24N2O3S/c1-13-10-16(13)17(20)18-12-14-6-5-7-15(11-14)23(21,22)19-8-3-2-4-9-19/h5-7,11,13,16H,2-4,8-10,12H2,1H3,(H,18,20)/t13-,16+/m0/s1
InChIKeyQLVXENKXHKMXFH-XJKSGUPXSA-N
MW336.46 g/mol
LogP2.13
Rot. Bonds5

About cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide

cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide (PubChem CID 95285827) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide
PubChem CID95285827
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Namecis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@H]1C(=O)NCc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C17H24N2O3S/c1-13-10-16(13)17(20)18-12-14-6-5-7-15(11-14)23(21,22)19-8-3-2-4-9-19/h5-7,11,13,16H,2-4,8-10,12H2,1H3,(H,18,20)/t13-,16+/m0/s1
InChIKeyQLVXENKXHKMXFH-XJKSGUPXSA-N
XLogP2.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 119312856
N-[(3-piperidin-1-ylsulfonylphenyl)methyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119312829
2-methyl-3-(methylamino)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]propanamide;hydrochloride
CID 119765108
4-amino-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide
CID 119312860
5-methoxy-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]pentanamide
CID 60621896
1-cyclopentyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110991501
1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111891807
1-methyl-2-oxo-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]pyridine-4-carboxamide
CID 70680204
N-benzyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003936
N-[(3-piperidin-1-ylsulfonylphenyl)methyl]-4-propan-2-yloxybenzamide
CID 66872598
1-(3,4-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 38294416
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide (CID 95285827) is cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide is C[C@H]1C[C@H]1C(=O)NCc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide?
The InChIKey is QLVXENKXHKMXFH-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-13-10-16(13)17(20)18-12-14-6-5-7-15(11-14)23(21,22)19-8-3-2-4-9-19/h5-7,11,13,16H,2-4,8-10,12H2,1H3,(H,18,20)/t13-,16+/m0/s1.
What are the key properties of cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide?
cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95285827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).