(3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C16H20N4O5S — CID 51048654

IUPAC(3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCS(=O)(=O)N1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)CC1
InChIInChI=1S/C16H20N4O5S/c1-26(24,25)20-8-6-19(7-9-20)14(21)10-13-16(23)17-12-5-3-2-4-11(12)15(22)18-13/h2-5,13H,6-10H2,1H3,(H,17,23)(H,18,22)/t13-/m0/s1
InChIKeySFEGGIWPOVSPMF-ZDUSSCGKSA-N
MW380.43 g/mol
LogP-0.77
Rot. Bonds3

About (3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

(3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 51048654) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is (3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID51048654
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name(3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCS(=O)(=O)N1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)CC1
InChIInChI=1S/C16H20N4O5S/c1-26(24,25)20-8-6-19(7-9-20)14(21)10-13-16(23)17-12-5-3-2-4-11(12)15(22)18-13/h2-5,13H,6-10H2,1H3,(H,17,23)(H,18,22)/t13-/m0/s1
InChIKeySFEGGIWPOVSPMF-ZDUSSCGKSA-N
XLogP-0.77
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 51048654) is (3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is CS(=O)(=O)N1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)CC1.
What is the InChIKey of (3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is SFEGGIWPOVSPMF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-26(24,25)20-8-6-19(7-9-20)14(21)10-13-16(23)17-12-5-3-2-4-11(12)15(22)18-13/h2-5,13H,6-10H2,1H3,(H,17,23)(H,18,22)/t13-/m0/s1.
What are the key properties of (3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
(3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 380.43 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 51048654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).