1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane

C16H27N3O3S — CID 124736975

IUPAC1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane
SMILESCCN1CCCN(S(=O)(=O)N2CCC[C@H]2c2ccc(C)o2)CC1
InChIInChI=1S/C16H27N3O3S/c1-3-17-9-5-10-18(13-12-17)23(20,21)19-11-4-6-15(19)16-8-7-14(2)22-16/h7-8,15H,3-6,9-13H2,1-2H3/t15-/m0/s1
InChIKeyPLVGQUUCIBFYJN-HNNXBMFYSA-N
MW341.48 g/mol
LogP2.00
Rot. Bonds4

About 1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane

1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane (PubChem CID 124736975) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane
PubChem CID124736975
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane
SMILESCCN1CCCN(S(=O)(=O)N2CCC[C@H]2c2ccc(C)o2)CC1
InChIInChI=1S/C16H27N3O3S/c1-3-17-9-5-10-18(13-12-17)23(20,21)19-11-4-6-15(19)16-8-7-14(2)22-16/h7-8,15H,3-6,9-13H2,1-2H3/t15-/m0/s1
InChIKeyPLVGQUUCIBFYJN-HNNXBMFYSA-N
XLogP2.00
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 98775014
(3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 96511044
(2S)-2-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidine
CID 95770649
1-ethyl-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperazine
CID 95724807
5-methyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 95770643
N-methyl-2-(5-methylfuran-2-yl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidine-1-sulfonamide
CID 71929395
(2S)-N-ethyl-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-1-sulfonamide
CID 124860181
1-methyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonylpyrazole
CID 95770651
1-(cyclopropylmethyl)-4-[2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpiperazine
CID 71929371
bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate
CID 66856340
2-(5-methylfuran-2-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-1-sulfonamide
CID 71873038
(2R)-1-[(2S)-3-cyclopentyloxy-2-methylpropyl]sulfonyl-2-(5-methylfuran-2-yl)pyrrolidine
CID 124888744

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane?
The IUPAC name of 1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane (CID 124736975) is 1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane?
The canonical SMILES for 1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane is CCN1CCCN(S(=O)(=O)N2CCC[C@H]2c2ccc(C)o2)CC1.
What is the InChIKey of 1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane?
The InChIKey is PLVGQUUCIBFYJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-3-17-9-5-10-18(13-12-17)23(20,21)19-11-4-6-15(19)16-8-7-14(2)22-16/h7-8,15H,3-6,9-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane?
1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane has a molecular weight of 341.48 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane is sourced from PubChem (CID 124736975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).