(1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide

C16H23NO3S — CID 97240805

IUPAC(1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCCN(C(=O)[C@H]1CC1(C)C)c1ccccc1S(=O)(=O)CC
InChIInChI=1S/C16H23NO3S/c1-5-17(15(18)12-11-16(12,3)4)13-9-7-8-10-14(13)21(19,20)6-2/h7-10,12H,5-6,11H2,1-4H3/t12-/m1/s1
InChIKeyYAIXENNDEDUFJY-GFCCVEGCSA-N
MW309.43 g/mol
LogP2.88
Rot. Bonds5

About (1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide

(1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 97240805) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID97240805
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCCN(C(=O)[C@H]1CC1(C)C)c1ccccc1S(=O)(=O)CC
InChIInChI=1S/C16H23NO3S/c1-5-17(15(18)12-11-16(12,3)4)13-9-7-8-10-14(13)21(19,20)6-2/h7-10,12H,5-6,11H2,1-4H3/t12-/m1/s1
InChIKeyYAIXENNDEDUFJY-GFCCVEGCSA-N
XLogP2.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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5-[(2-Fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one
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N-ethyl-N-(2-hexylsulfanylphenyl)acetamide
CID 102432025
N-hexyl-N-(2-propylsulfanylphenyl)acetamide
CID 122211661
5-Ethyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one
CID 6623529
5-propyl-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one 1,1-dioxide
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5-ethyl-2-phenyl-2,3-dihydro-1H-1lambda~6~,5-benzothiazepine-1,1,4(5H)-trione
CID 20890381
5-[(3-Fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one
CID 20890379
N-(Cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide
CID 86778221
(2S)-N-(2,2-dimethylpropyl)-6,6-dioxo-N-phenyl-6lambda6-thiaspiro[2.5]octane-2-carboxamide
CID 100642346

Frequently Asked Questions

What is the IUPAC name of (1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 97240805) is (1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide is CCN(C(=O)[C@H]1CC1(C)C)c1ccccc1S(=O)(=O)CC.
What is the InChIKey of (1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is YAIXENNDEDUFJY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-5-17(15(18)12-11-16(12,3)4)13-9-7-8-10-14(13)21(19,20)6-2/h7-10,12H,5-6,11H2,1-4H3/t12-/m1/s1.
What are the key properties of (1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
(1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 309.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 97240805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).