benzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine

C34H41FN5O8S2- — CID 162226090

IUPACbenzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine
SMILESCC(C)c1c(C(=O)NCc2ccc(S(=O)[O-])cc2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1.CN.NS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30FN3O6S.C6H7NO2S.CH5N/c1-16(2)25-24(27(34)29-15-17-3-9-22(10-4-17)38(35)36)30-26(18-5-7-19(28)8-6-18)31(25)12-11-21-13-20(32)14-23(33)37-21;7-10(8,9)6-4-2-1-3-5-6;1-2/h3-10,16,20-21,32H,11-15H2,1-2H3,(H,29,34)(H,35,36);1-5H,(H2,7,8,9);2H2,1H3/p-1/t20-,21-;;/m1../s1
InChIKeyMGIMRXNJGZGXAJ-OXIQQVKJSA-M
MW730.86 g/mol
LogP3.35
Rot. Bonds10

About benzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine

benzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine (PubChem CID 162226090) has the molecular formula C34H41FN5O8S2- and a molecular weight of 730.86 g/mol. Its IUPAC name is benzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine.

Molecular Properties

Compound Namebenzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine
PubChem CID162226090
Molecular FormulaC34H41FN5O8S2-
Molecular Weight730.86 g/mol
Exact Mass730.24
IUPAC Namebenzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine
SMILESCC(C)c1c(C(=O)NCc2ccc(S(=O)[O-])cc2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1.CN.NS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30FN3O6S.C6H7NO2S.CH5N/c1-16(2)25-24(27(34)29-15-17-3-9-22(10-4-17)38(35)36)30-26(18-5-7-19(28)8-6-18)31(25)12-11-21-13-20(32)14-23(33)37-21;7-10(8,9)6-4-2-1-3-5-6;1-2/h3-10,16,20-21,32H,11-15H2,1-2H3,(H,29,34)(H,35,36);1-5H,(H2,7,8,9);2H2,1H3/p-1/t20-,21-;;/m1../s1
InChIKeyMGIMRXNJGZGXAJ-OXIQQVKJSA-M
XLogP3.35
TPSA219.76 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine?
The IUPAC name of benzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine (CID 162226090) is benzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine.
What is the SMILES notation for benzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine?
The canonical SMILES for benzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine is CC(C)c1c(C(=O)NCc2ccc(S(=O)[O-])cc2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1.CN.NS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine?
The InChIKey is MGIMRXNJGZGXAJ-OXIQQVKJSA-M. The full InChI is InChI=1S/C27H30FN3O6S.C6H7NO2S.CH5N/c1-16(2)25-24(27(34)29-15-17-3-9-22(10-4-17)38(35)36)30-26(18-5-7-19(28)8-6-18)31(25)12-11-21-13-20(32)14-23(33)37-21;7-10(8,9)6-4-2-1-3-5-6;1-2/h3-10,16,20-21,32H,11-15H2,1-2H3,(H,29,34)(H,35,36);1-5H,(H2,7,8,9);2H2,1H3/p-1/t20-,21-;;/m1../s1.
What are the key properties of benzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine?
benzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine has a molecular weight of 730.86 g/mol, XLogP of 3.35, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine is sourced from PubChem (CID 162226090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).