N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide

C16H21NO5S — CID 95309048

IUPACN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide
SMILESC[C@H](NC(=O)C1(S(C)(=O)=O)CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO5S/c1-11(12-5-6-13-14(9-12)22-10-21-13)17-15(18)16(23(2,19)20)7-3-4-8-16/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyMKFWDYGGBVTXHZ-NSHDSACASA-N
MW339.41 g/mol
LogP1.95
Rot. Bonds4

About N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide (PubChem CID 95309048) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide
PubChem CID95309048
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide
SMILESC[C@H](NC(=O)C1(S(C)(=O)=O)CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO5S/c1-11(12-5-6-13-14(9-12)22-10-21-13)17-15(18)16(23(2,19)20)7-3-4-8-16/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyMKFWDYGGBVTXHZ-NSHDSACASA-N
XLogP1.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 55594839
1-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclohexane-1-carboxamide
CID 119270835
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
1-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclohexane-1-carboxamide
CID 95146297
1-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopropane-1-carboxamide
CID 65463806
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide?
The IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide (CID 95309048) is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide is C[C@H](NC(=O)C1(S(C)(=O)=O)CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide?
The InChIKey is MKFWDYGGBVTXHZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H21NO5S/c1-11(12-5-6-13-14(9-12)22-10-21-13)17-15(18)16(23(2,19)20)7-3-4-8-16/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide?
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide has a molecular weight of 339.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 95309048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).