2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid

C19H18N2O6S — CID 75410042

IUPAC2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H]2C[C@@H](CN2S(=O)(=O)c2ccccc2)Oc2ccccc21
InChIInChI=1S/C19H18N2O6S/c22-18(23)12-20-15-8-4-5-9-17(15)27-13-10-16(19(20)24)21(11-13)28(25,26)14-6-2-1-3-7-14/h1-9,13,16H,10-12H2,(H,22,23)/t13-,16-/m0/s1
InChIKeyGNFKUIDDPADARC-BBRMVZONSA-N
MW402.43 g/mol
LogP1.33
Rot. Bonds4

About 2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid

2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid (PubChem CID 75410042) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid
PubChem CID75410042
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H]2C[C@@H](CN2S(=O)(=O)c2ccccc2)Oc2ccccc21
InChIInChI=1S/C19H18N2O6S/c22-18(23)12-20-15-8-4-5-9-17(15)27-13-10-16(19(20)24)21(11-13)28(25,26)14-6-2-1-3-7-14/h1-9,13,16H,10-12H2,(H,22,23)/t13-,16-/m0/s1
InChIKeyGNFKUIDDPADARC-BBRMVZONSA-N
XLogP1.33
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid with MolForge

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Related Compounds

(1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410162
12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 163072690
(1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75528954
(1S,11S)-12-methylsulfonyl-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410103
9-benzyl-12-(3,3-dimethylbutanoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162811046
9,12-dibenzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798558
9-benzyl-10-oxo-N-phenyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
CID 162878570
(1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410025
9-(cyclopropylmethyl)-N-ethyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
CID 162863449
12-(3,3-dimethylbutanoyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798483
12-(2-phenylacetyl)-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162818467
(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 91735833

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid?
The IUPAC name of 2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid (CID 75410042) is 2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid.
What is the SMILES notation for 2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid?
The canonical SMILES for 2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid is O=C(O)CN1C(=O)[C@@H]2C[C@@H](CN2S(=O)(=O)c2ccccc2)Oc2ccccc21.
What is the InChIKey of 2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid?
The InChIKey is GNFKUIDDPADARC-BBRMVZONSA-N. The full InChI is InChI=1S/C19H18N2O6S/c22-18(23)12-20-15-8-4-5-9-17(15)27-13-10-16(19(20)24)21(11-13)28(25,26)14-6-2-1-3-7-14/h1-9,13,16H,10-12H2,(H,22,23)/t13-,16-/m0/s1.
What are the key properties of 2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid?
2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid has a molecular weight of 402.43 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid is sourced from PubChem (CID 75410042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).