5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one

C18H18N2O4S2 — CID 99884237

IUPAC5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(S(=O)(=O)N3CCS[C@@H](c4ccccc4)CC3)ccc2o1
InChIInChI=1S/C18H18N2O4S2/c21-18-19-15-12-14(6-7-16(15)24-18)26(22,23)20-9-8-17(25-11-10-20)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2,(H,19,21)/t17-/m1/s1
InChIKeyYDQIROJHTCBWFY-QGZVFWFLSA-N
MW390.49 g/mol
LogP2.99
Rot. Bonds3

About 5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one

5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one (PubChem CID 99884237) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
PubChem CID99884237
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(S(=O)(=O)N3CCS[C@@H](c4ccccc4)CC3)ccc2o1
InChIInChI=1S/C18H18N2O4S2/c21-18-19-15-12-14(6-7-16(15)24-18)26(22,23)20-9-8-17(25-11-10-20)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2,(H,19,21)/t17-/m1/s1
InChIKeyYDQIROJHTCBWFY-QGZVFWFLSA-N
XLogP2.99
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
CID 146024901
5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
CID 110760633
(7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane
CID 124670839
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 73169049
4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629655
4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629650
5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 72844155
5-[4-(1-methylindol-4-yl)oxypiperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 126951964
1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618417
4-ethylsulfonyl-7-phenyl-1,4-thiazepane
CID 90629593
4-(4-fluorophenyl)sulfonyl-2-phenylthiomorpholine
CID 110711379

Frequently Asked Questions

What is the IUPAC name of 5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one (CID 99884237) is 5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(S(=O)(=O)N3CCS[C@@H](c4ccccc4)CC3)ccc2o1.
What is the InChIKey of 5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is YDQIROJHTCBWFY-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c21-18-19-15-12-14(6-7-16(15)24-18)26(22,23)20-9-8-17(25-11-10-20)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2,(H,19,21)/t17-/m1/s1.
What are the key properties of 5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one?
5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 390.49 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 99884237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).