(4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one

C29H32F3N5O6S — CID 162632360

IUPAC(4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](C(=O)N2CCCCN(S(=O)(=O)c3ccccc3C(F)(F)F)CCOc3cccc(c3)-c3nccn3CCC2)CO1
InChIInChI=1S/C29H32F3N5O6S/c30-29(31,32)23-9-1-2-10-25(23)44(40,41)37-15-4-3-12-36(27(38)24-20-43-28(39)34-24)14-6-13-35-16-11-33-26(35)21-7-5-8-22(19-21)42-18-17-37/h1-2,5,7-11,16,19,24H,3-4,6,12-15,17-18,20H2,(H,34,39)/t24-/m0/s1
InChIKeyQBCQWBRXDDDHGV-DEOSSOPVSA-N
MW635.67 g/mol
LogP3.76
Rot. Bonds3

About (4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 162632360) has the molecular formula C29H32F3N5O6S and a molecular weight of 635.67 g/mol. Its IUPAC name is (4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one
PubChem CID162632360
Molecular FormulaC29H32F3N5O6S
Molecular Weight635.67 g/mol
Exact Mass635.20
IUPAC Name(4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](C(=O)N2CCCCN(S(=O)(=O)c3ccccc3C(F)(F)F)CCOc3cccc(c3)-c3nccn3CCC2)CO1
InChIInChI=1S/C29H32F3N5O6S/c30-29(31,32)23-9-1-2-10-25(23)44(40,41)37-15-4-3-12-36(27(38)24-20-43-28(39)34-24)14-6-13-35-16-11-33-26(35)21-7-5-8-22(19-21)42-18-17-37/h1-2,5,7-11,16,19,24H,3-4,6,12-15,17-18,20H2,(H,34,39)/t24-/m0/s1
InChIKeyQBCQWBRXDDDHGV-DEOSSOPVSA-N
XLogP3.76
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.67
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide
CID 162629478
(1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone
CID 162633731
1-[4-[9-(oxane-3-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]piperidin-1-yl]ethanone
CID 162626637
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid
CID 162637156
(11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156584835
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 162638653
(11R)-N-(2-chlorophenyl)-11-(2-methylpropyl)-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide
CID 156585007
formic acid;(12S)-12-[(1R)-1-hydroxyethyl]-16-(1H-pyrrole-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 166599972
(11R)-15-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156584247
5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 138808945

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one (CID 162632360) is (4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one is O=C1N[C@H](C(=O)N2CCCCN(S(=O)(=O)c3ccccc3C(F)(F)F)CCOc3cccc(c3)-c3nccn3CCC2)CO1.
What is the InChIKey of (4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is QBCQWBRXDDDHGV-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32F3N5O6S/c30-29(31,32)23-9-1-2-10-25(23)44(40,41)37-15-4-3-12-36(27(38)24-20-43-28(39)34-24)14-6-13-35-16-11-33-26(35)21-7-5-8-22(19-21)42-18-17-37/h1-2,5,7-11,16,19,24H,3-4,6,12-15,17-18,20H2,(H,34,39)/t24-/m0/s1.
What are the key properties of (4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 635.67 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 162632360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).