CID 161323186

C46H47BIN8O8S2-2 — CID 161323186

IUPAC—
SMILESNc1ccc(-c2cc3c(OCC4CC4)ncnc3n2S(=O)(=O)c2ccccc2)cc1.Nc1ccc(O[B]O)cc1.O=S(=O)(c1ccccc1)n1c(I)cc2c(OCC3CC3)ncnc21.[CH3-].[CH3-]
InChIInChI=1S/C22H20N4O3S.C16H14IN3O3S.C6H7BNO2.2CH3/c23-17-10-8-16(9-11-17)20-12-19-21(24-14-25-22(19)29-13-15-6-7-15)26(20)30(27,28)18-4-2-1-3-5-18;17-14-8-13-15(18-10-19-16(13)23-9-11-6-7-11)20(14)24(21,22)12-4-2-1-3-5-12;8-5-1-3-6(4-2-5)10-7-9;;/h1-5,8-12,14-15H,6-7,13,23H2;1-5,8,10-11H,6-7,9H2;1-4,9H,8H2;2*1H3/q;;;2*-1
InChIKeyXRCXDILRGIWJCU-UHFFFAOYSA-N
MW1041.78 g/mol
LogP7.84
Rot. Bonds13

About CID 161323186

CID 161323186 (PubChem CID 161323186) has the molecular formula C46H47BIN8O8S2-2 and a molecular weight of 1041.78 g/mol.

Molecular Properties

Compound NameCID 161323186
PubChem CID161323186
Molecular FormulaC46H47BIN8O8S2-2
Molecular Weight1041.78 g/mol
Exact Mass1041.21
IUPAC Name—
SMILESNc1ccc(-c2cc3c(OCC4CC4)ncnc3n2S(=O)(=O)c2ccccc2)cc1.Nc1ccc(O[B]O)cc1.O=S(=O)(c1ccccc1)n1c(I)cc2c(OCC3CC3)ncnc21.[CH3-].[CH3-]
InChIInChI=1S/C22H20N4O3S.C16H14IN3O3S.C6H7BNO2.2CH3/c23-17-10-8-16(9-11-17)20-12-19-21(24-14-25-22(19)29-13-15-6-7-15)26(20)30(27,28)18-4-2-1-3-5-18;17-14-8-13-15(18-10-19-16(13)23-9-11-6-7-11)20(14)24(21,22)12-4-2-1-3-5-12;8-5-1-3-6(4-2-5)10-7-9;;/h1-5,8-12,14-15H,6-7,13,23H2;1-5,8,10-11H,6-7,9H2;1-4,9H,8H2;2*1H3/q;;;2*-1
InChIKeyXRCXDILRGIWJCU-UHFFFAOYSA-N
XLogP7.84
TPSA229.66 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.78
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate
CID 86718044
tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate
CID 90008246
1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine
CID 121228709
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid
CID 160804382
5-(benzenesulfonyl)-6-iodopyrrolo[2,3-b]pyrazine
CID 141293822
ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate
CID 166924081
2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine
CID 68995217
4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
CID 69000477
5-amino-2-(cyclopropylmethoxy)benzoic acid
CID 43560606
[6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]methanol
CID 129186694
1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate
CID 158477944
N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 162460612

Frequently Asked Questions

What is the IUPAC name of CID 161323186?
The IUPAC name of CID 161323186 (CID 161323186) is not available.
What is the SMILES notation for CID 161323186?
The canonical SMILES for CID 161323186 is Nc1ccc(-c2cc3c(OCC4CC4)ncnc3n2S(=O)(=O)c2ccccc2)cc1.Nc1ccc(O[B]O)cc1.O=S(=O)(c1ccccc1)n1c(I)cc2c(OCC3CC3)ncnc21.[CH3-].[CH3-].
What is the InChIKey of CID 161323186?
The InChIKey is XRCXDILRGIWJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S.C16H14IN3O3S.C6H7BNO2.2CH3/c23-17-10-8-16(9-11-17)20-12-19-21(24-14-25-22(19)29-13-15-6-7-15)26(20)30(27,28)18-4-2-1-3-5-18;17-14-8-13-15(18-10-19-16(13)23-9-11-6-7-11)20(14)24(21,22)12-4-2-1-3-5-12;8-5-1-3-6(4-2-5)10-7-9;;/h1-5,8-12,14-15H,6-7,13,23H2;1-5,8,10-11H,6-7,9H2;1-4,9H,8H2;2*1H3/q;;;2*-1.
What are the key properties of CID 161323186?
CID 161323186 has a molecular weight of 1041.78 g/mol, XLogP of 7.84, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161323186 is sourced from PubChem (CID 161323186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).