[4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone

C15H23N3O4S2 — CID 99789534

IUPAC[4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC1(C)C[S@@](=O)CCN1S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C15H23N3O4S2/c1-15(2)11-23(20)8-7-18(15)24(21,22)12-9-13(16-10-12)14(19)17-5-3-4-6-17/h9-10,16H,3-8,11H2,1-2H3/t23-/m0/s1
InChIKeyPCBNNNXBSMRMFN-QHCPKHFHSA-N
MW373.50 g/mol
LogP0.78
Rot. Bonds3

About [4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 99789534) has the molecular formula C15H23N3O4S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is [4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID99789534
Molecular FormulaC15H23N3O4S2
Molecular Weight373.50 g/mol
Exact Mass373.11
IUPAC Name[4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC1(C)C[S@@](=O)CCN1S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C15H23N3O4S2/c1-15(2)11-23(20)8-7-18(15)24(21,22)12-9-13(16-10-12)14(19)17-5-3-4-6-17/h9-10,16H,3-8,11H2,1-2H3/t23-/m0/s1
InChIKeyPCBNNNXBSMRMFN-QHCPKHFHSA-N
XLogP0.78
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 99789534) is [4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is CC1(C)C[S@@](=O)CCN1S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of [4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PCBNNNXBSMRMFN-QHCPKHFHSA-N. The full InChI is InChI=1S/C15H23N3O4S2/c1-15(2)11-23(20)8-7-18(15)24(21,22)12-9-13(16-10-12)14(19)17-5-3-4-6-17/h9-10,16H,3-8,11H2,1-2H3/t23-/m0/s1.
What are the key properties of [4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 373.50 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 99789534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).