(4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one

C32H28N2O4S — CID 130335318

IUPAC(4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2C[C@@]12N=C(c1ccccc1)O[C@H]2c1ccccc1
InChIInChI=1S/C32H28N2O4S/c35-31-32(29(24-12-4-1-5-13-24)38-30(33-32)25-14-6-2-7-15-25)22-26-16-10-11-17-27(26)23-34(31)20-21-39(36,37)28-18-8-3-9-19-28/h1-19,29H,20-23H2/t29-,32-/m0/s1
InChIKeyRZLWFFKYHULEID-NYDCQLBNSA-N
MW536.65 g/mol
LogP5.00
Rot. Bonds6

About (4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one

(4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one (PubChem CID 130335318) has the molecular formula C32H28N2O4S and a molecular weight of 536.65 g/mol. Its IUPAC name is (4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one.

Molecular Properties

Compound Name(4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
PubChem CID130335318
Molecular FormulaC32H28N2O4S
Molecular Weight536.65 g/mol
Exact Mass536.18
IUPAC Name(4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2C[C@@]12N=C(c1ccccc1)O[C@H]2c1ccccc1
InChIInChI=1S/C32H28N2O4S/c35-31-32(29(24-12-4-1-5-13-24)38-30(33-32)25-14-6-2-7-15-25)22-26-16-10-11-17-27(26)23-34(31)20-21-39(36,37)28-18-8-3-9-19-28/h1-19,29H,20-23H2/t29-,32-/m0/s1
InChIKeyRZLWFFKYHULEID-NYDCQLBNSA-N
XLogP5.00
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
The IUPAC name of (4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one (CID 130335318) is (4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one.
What is the SMILES notation for (4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
The canonical SMILES for (4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one is O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2C[C@@]12N=C(c1ccccc1)O[C@H]2c1ccccc1.
What is the InChIKey of (4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
The InChIKey is RZLWFFKYHULEID-NYDCQLBNSA-N. The full InChI is InChI=1S/C32H28N2O4S/c35-31-32(29(24-12-4-1-5-13-24)38-30(33-32)25-14-6-2-7-15-25)22-26-16-10-11-17-27(26)23-34(31)20-21-39(36,37)28-18-8-3-9-19-28/h1-19,29H,20-23H2/t29-,32-/m0/s1.
What are the key properties of (4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
(4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one has a molecular weight of 536.65 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one is sourced from PubChem (CID 130335318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).