11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene

C30H17NO3S2 — CID 162404148

IUPAC11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene
SMILESO=S(=O)(c1ccccc1)n1c2ccccc2c2cc3c(cc21)sc1cc2c(cc13)oc1ccccc12
InChIInChI=1S/C30H17NO3S2/c32-36(33,18-8-2-1-3-9-18)31-25-12-6-4-10-19(25)21-14-23-24-15-28-22(20-11-5-7-13-27(20)34-28)16-29(24)35-30(23)17-26(21)31/h1-17H
InChIKeyDFZVFVYJKJSHGG-UHFFFAOYSA-N
MW503.60 g/mol
LogP8.30
Rot. Bonds2

About 11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene

11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene (PubChem CID 162404148) has the molecular formula C30H17NO3S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is 11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene.

Molecular Properties

Compound Name11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene
PubChem CID162404148
Molecular FormulaC30H17NO3S2
Molecular Weight503.60 g/mol
Exact Mass503.06
IUPAC Name11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene
SMILESO=S(=O)(c1ccccc1)n1c2ccccc2c2cc3c(cc21)sc1cc2c(cc13)oc1ccccc12
InChIInChI=1S/C30H17NO3S2/c32-36(33,18-8-2-1-3-9-18)31-25-12-6-4-10-19(25)21-14-23-24-15-28-22(20-11-5-7-13-27(20)34-28)16-29(24)35-30(23)17-26(21)31/h1-17H
InChIKeyDFZVFVYJKJSHGG-UHFFFAOYSA-N
XLogP8.30
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene?
The IUPAC name of 11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene (CID 162404148) is 11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene.
What is the SMILES notation for 11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene?
The canonical SMILES for 11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene is O=S(=O)(c1ccccc1)n1c2ccccc2c2cc3c(cc21)sc1cc2c(cc13)oc1ccccc12.
What is the InChIKey of 11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene?
The InChIKey is DFZVFVYJKJSHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17NO3S2/c32-36(33,18-8-2-1-3-9-18)31-25-12-6-4-10-19(25)21-14-23-24-15-28-22(20-11-5-7-13-27(20)34-28)16-29(24)35-30(23)17-26(21)31/h1-17H.
What are the key properties of 11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene?
11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene has a molecular weight of 503.60 g/mol, XLogP of 8.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(benzenesulfonyl)-25-oxa-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene is sourced from PubChem (CID 162404148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).