2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid

C31H32N2O3S — CID 126707315

IUPAC2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid
SMILESO=S(O)c1ccccc1C1=C2C=C3CCCN4CCCC(=C2Oc2c1cc1c5c2CCCN5CCC1)C34
InChIInChI=1S/C31H32N2O3S/c34-37(35)26-12-2-1-9-21(26)27-24-17-19-7-3-13-32-15-5-10-22(28(19)32)30(24)36-31-23-11-6-16-33-14-4-8-20(29(23)33)18-25(27)31/h1-2,9,12,17-18,28H,3-8,10-11,13-16H2,(H,34,35)
InChIKeyHESCTRUQMZJZFR-UHFFFAOYSA-N
MW512.68 g/mol
LogP5.61
Rot. Bonds2

About 2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid

2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid (PubChem CID 126707315) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is 2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid.

Molecular Properties

Compound Name2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid
PubChem CID126707315
Molecular FormulaC31H32N2O3S
Molecular Weight512.68 g/mol
Exact Mass512.21
IUPAC Name2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid
SMILESO=S(O)c1ccccc1C1=C2C=C3CCCN4CCCC(=C2Oc2c1cc1c5c2CCCN5CCC1)C34
InChIInChI=1S/C31H32N2O3S/c34-37(35)26-12-2-1-9-21(26)27-24-17-19-7-3-13-32-15-5-10-22(28(19)32)30(24)36-31-23-11-6-16-33-14-4-8-20(29(23)33)18-25(27)31/h1-2,9,12,17-18,28H,3-8,10-11,13-16H2,(H,34,35)
InChIKeyHESCTRUQMZJZFR-UHFFFAOYSA-N
XLogP5.61
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid
CID 134487353
CID 123163434
CID 123163434
5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane
CID 170621486
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;perchloric acid
CID 170845438
4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid chloride
CID 162309392
2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 162692221
methanesulfonate;methanesulfonyl chloride;16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 161044350
methyl 4-methyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
CID 129129728
2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate
CID 153285004
2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid
CID 118145799
(4Z)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene perchlorate
CID 135450115
N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate
CID 159661130

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid?
The IUPAC name of 2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid (CID 126707315) is 2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid.
What is the SMILES notation for 2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid?
The canonical SMILES for 2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid is O=S(O)c1ccccc1C1=C2C=C3CCCN4CCCC(=C2Oc2c1cc1c5c2CCCN5CCC1)C34.
What is the InChIKey of 2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid?
The InChIKey is HESCTRUQMZJZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3S/c34-37(35)26-12-2-1-9-21(26)27-24-17-19-7-3-13-32-15-5-10-22(28(19)32)30(24)36-31-23-11-6-16-33-14-4-8-20(29(23)33)18-25(27)31/h1-2,9,12,17-18,28H,3-8,10-11,13-16H2,(H,34,35).
What are the key properties of 2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid?
2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid has a molecular weight of 512.68 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfinic acid is sourced from PubChem (CID 126707315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).