[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

C20H27ClN2O7S2 — CID 5194694

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27ClN2O7S2/c1-22(16-8-11-31(26,27)14-16)19(24)13-30-20(25)15-6-7-17(21)18(12-15)32(28,29)23-9-4-2-3-5-10-23/h6-7,12,16H,2-5,8-11,13-14H2,1H3
InChIKeyXSZRTWCWEGFIOI-UHFFFAOYSA-N
MW507.03 g/mol
LogP1.71
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (PubChem CID 5194694) has the molecular formula C20H27ClN2O7S2 and a molecular weight of 507.03 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
PubChem CID5194694
Molecular FormulaC20H27ClN2O7S2
Molecular Weight507.03 g/mol
Exact Mass506.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27ClN2O7S2/c1-22(16-8-11-31(26,27)14-16)19(24)13-30-20(25)15-6-7-17(21)18(12-15)32(28,29)23-9-4-2-3-5-10-23/h6-7,12,16H,2-5,8-11,13-14H2,1H3
InChIKeyXSZRTWCWEGFIOI-UHFFFAOYSA-N
XLogP1.71
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (CID 5194694) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The InChIKey is XSZRTWCWEGFIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O7S2/c1-22(16-8-11-31(26,27)14-16)19(24)13-30-20(25)15-6-7-17(21)18(12-15)32(28,29)23-9-4-2-3-5-10-23/h6-7,12,16H,2-5,8-11,13-14H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate has a molecular weight of 507.03 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is sourced from PubChem (CID 5194694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).